+ . /sw/batch/init.sh ++ . /sw/modules/init.sh ++++ tclsh /sw/modules/tcl/modulecmd.tcl sh autoinit +++ eval module '()' '{' eval '`'\''/bin/tclsh'\''' ''\''/sw/modules/tcl/modulecmd.tcl'\''' ''\''sh'\''' '$*`;' '}' ';' 'MODULESHOME=/sw/modules/tcl;' export 'MODULESHOME;' ++++ MODULESHOME=/sw/modules/tcl ++++ export MODULESHOME ++ module load site/tmpdir +++ /bin/tclsh /sw/modules/tcl/modulecmd.tcl sh load site/tmpdir module: loaded site/tmpdir ++ eval '_LMFILES__modshare=/sw/BASE/env/system-gcc:1:/sw/BASE/site/slurm:1:/sw/BASE/site/hummel:1:/sw/BASE/site/tmpdir:2;' export '_LMFILES__modshare;' 'LOADEDMODULES_modshare=site/hummel:1:site/tmpdir:2:env/system-gcc:1:site/slurm:1;' export 'LOADEDMODULES_modshare;' 'TMPDIR=/scratch/fckx115.6357;' export 'TMPDIR;' 'RRZ_GLOBAL_TMPDIR=/work/scratch/fckx115.6357;' export 'RRZ_GLOBAL_TMPDIR;' '_LMFILES_=/sw/BASE/site/slurm:/sw/BASE/site/tmpdir:/sw/BASE/site/hummel:/sw/BASE/env/system-gcc;' export '_LMFILES_;' 'LOADEDMODULES=site/slurm:site/tmpdir:site/hummel:env/system-gcc;' export 'LOADEDMODULES;' 'RRZ_LOCAL_TMPDIR=/scratch/fckx115.6357;' export 'RRZ_LOCAL_TMPDIR;' +++ _LMFILES__modshare=/sw/BASE/env/system-gcc:1:/sw/BASE/site/slurm:1:/sw/BASE/site/hummel:1:/sw/BASE/site/tmpdir:2 +++ export _LMFILES__modshare +++ LOADEDMODULES_modshare=site/hummel:1:site/tmpdir:2:env/system-gcc:1:site/slurm:1 +++ export LOADEDMODULES_modshare +++ TMPDIR=/scratch/fckx115.6357 +++ export TMPDIR +++ RRZ_GLOBAL_TMPDIR=/work/scratch/fckx115.6357 +++ export RRZ_GLOBAL_TMPDIR +++ _LMFILES_=/sw/BASE/site/slurm:/sw/BASE/site/tmpdir:/sw/BASE/site/hummel:/sw/BASE/env/system-gcc +++ export _LMFILES_ +++ LOADEDMODULES=site/slurm:site/tmpdir:site/hummel:env/system-gcc +++ export LOADEDMODULES +++ RRZ_LOCAL_TMPDIR=/scratch/fckx115.6357 +++ export RRZ_LOCAL_TMPDIR ++ unset SLURM_EXPORT_ENV + module switch env env/gcc-5.2.0_openmpi-1.8.6 ++ /bin/tclsh /sw/modules/tcl/modulecmd.tcl sh switch env env/gcc-5.2.0_openmpi-1.8.6 module: unloaded env/system-gcc module: loaded env/gcc-5.2.0_openmpi-1.8.6 + eval 'CPATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:/sw/compiler/gcc-5.2.0/include;' export 'CPATH;' 'LD_LIBRARY_PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:/sw/compiler/gcc-5.2.0/lib64:/sw/compiler/gcc-5.2.0/lib;' export 'LD_LIBRARY_PATH;' 'LD_RUN_PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:/sw/compiler/gcc-5.2.0/lib64:/sw/compiler/gcc-5.2.0/lib;' export 'LD_RUN_PATH;' 'INFOPATH=/sw/compiler/gcc-5.2.0/share/info:/usr/share/info;' export 'INFOPATH;' 'MANPATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/share/man:/sw/compiler/gcc-5.2.0/share/man:/sw/batch/slurm/14.11.8/share/man:/sw/rrz/share/man:/sw/modules/man:/usr/share/man;' export 'MANPATH;' 'LOADEDMODULES=site/slurm:site/tmpdir:site/hummel:env/gcc-5.2.0_openmpi-1.8.6;' export 'LOADEDMODULES;' '_LMFILES_=/sw/BASE/site/slurm:/sw/BASE/site/tmpdir:/sw/BASE/site/hummel:/sw/BASE/env/gcc-5.2.0_openmpi-1.8.6;' export '_LMFILES_;' 'INFOPATH_modshare=/sw/compiler/gcc-5.2.0/share/info:1:/usr/share/info:1;' export 'INFOPATH_modshare;' 'MANPATH_modshare=/sw/compiler/gcc-5.2.0/share/man:1:/sw/modules/man:1:/usr/share/man:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/share/man:1:/sw/batch/slurm/14.11.8/share/man:1:/sw/rrz/share/man:1;' export 'MANPATH_modshare;' 'C_INCLUDE_PATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:1:/sw/compiler/gcc-5.2.0/include:1;' export 'C_INCLUDE_PATH_modshare;' 'C_INCLUDE_PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:/sw/compiler/gcc-5.2.0/include;' export 'C_INCLUDE_PATH;' 'CPATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:1:/sw/compiler/gcc-5.2.0/include:1;' export 'CPATH_modshare;' 'LD_LIBRARY_PATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:1:/sw/compiler/gcc-5.2.0/lib:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:1:/sw/compiler/gcc-5.2.0/lib64:1;' export 'LD_LIBRARY_PATH_modshare;' 'LD_RUN_PATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:1:/sw/compiler/gcc-5.2.0/lib:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:1:/sw/compiler/gcc-5.2.0/lib64:1;' export 'LD_RUN_PATH_modshare;' 'MODULEPATH=/sw/BASE:/sw/TOOL:/sw/APP;' export 'MODULEPATH;' 'LOADEDMODULES_modshare=env/gcc-5.2.0_openmpi-1.8.6:1:site/hummel:1:site/tmpdir:2:site/slurm:1;' export 'LOADEDMODULES_modshare;' '_LMFILES__modshare=/sw/BASE/site/slurm:1:/sw/BASE/env/gcc-5.2.0_openmpi-1.8.6:1:/sw/BASE/site/hummel:1:/sw/BASE/site/tmpdir:2;' export '_LMFILES__modshare;' 'MODULEPATH_modshare=/sw/APP:1:/sw/TOOL:1:/sw/BASE:1;' export 'MODULEPATH_modshare;' 'PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/bin:/sw/compiler/gcc-5.2.0/bin:/sw/batch/slurm/14.11.8/bin:/sw/rrz/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin;' export 'PATH;' 'PATH_modshare=/bin:1:/usr/sbin:1:/usr/bin:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/bin:1:/sw/batch/slurm/14.11.8/bin:1:/sw/rrz/bin:1:/usr/local/sbin:1:/sw/compiler/gcc-5.2.0/bin:1:/usr/local/bin:1;' export 'PATH_modshare;' ++ CPATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:/sw/compiler/gcc-5.2.0/include ++ export CPATH ++ LD_LIBRARY_PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:/sw/compiler/gcc-5.2.0/lib64:/sw/compiler/gcc-5.2.0/lib ++ export LD_LIBRARY_PATH ++ LD_RUN_PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:/sw/compiler/gcc-5.2.0/lib64:/sw/compiler/gcc-5.2.0/lib ++ export LD_RUN_PATH ++ INFOPATH=/sw/compiler/gcc-5.2.0/share/info:/usr/share/info ++ export INFOPATH ++ MANPATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/share/man:/sw/compiler/gcc-5.2.0/share/man:/sw/batch/slurm/14.11.8/share/man:/sw/rrz/share/man:/sw/modules/man:/usr/share/man ++ export MANPATH ++ LOADEDMODULES=site/slurm:site/tmpdir:site/hummel:env/gcc-5.2.0_openmpi-1.8.6 ++ export LOADEDMODULES ++ _LMFILES_=/sw/BASE/site/slurm:/sw/BASE/site/tmpdir:/sw/BASE/site/hummel:/sw/BASE/env/gcc-5.2.0_openmpi-1.8.6 ++ export _LMFILES_ ++ INFOPATH_modshare=/sw/compiler/gcc-5.2.0/share/info:1:/usr/share/info:1 ++ export INFOPATH_modshare ++ MANPATH_modshare=/sw/compiler/gcc-5.2.0/share/man:1:/sw/modules/man:1:/usr/share/man:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/share/man:1:/sw/batch/slurm/14.11.8/share/man:1:/sw/rrz/share/man:1 ++ export MANPATH_modshare ++ C_INCLUDE_PATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:1:/sw/compiler/gcc-5.2.0/include:1 ++ export C_INCLUDE_PATH_modshare ++ C_INCLUDE_PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:/sw/compiler/gcc-5.2.0/include ++ export C_INCLUDE_PATH ++ CPATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/include:1:/sw/compiler/gcc-5.2.0/include:1 ++ export CPATH_modshare ++ LD_LIBRARY_PATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:1:/sw/compiler/gcc-5.2.0/lib:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:1:/sw/compiler/gcc-5.2.0/lib64:1 ++ export LD_LIBRARY_PATH_modshare ++ LD_RUN_PATH_modshare=/sw/env/gcc-5.2.0/openmpi/1.8.6/lib:1:/sw/compiler/gcc-5.2.0/lib:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/lib/openmpi:1:/sw/compiler/gcc-5.2.0/lib64:1 ++ export LD_RUN_PATH_modshare ++ MODULEPATH=/sw/BASE:/sw/TOOL:/sw/APP ++ export MODULEPATH ++ LOADEDMODULES_modshare=env/gcc-5.2.0_openmpi-1.8.6:1:site/hummel:1:site/tmpdir:2:site/slurm:1 ++ export LOADEDMODULES_modshare ++ _LMFILES__modshare=/sw/BASE/site/slurm:1:/sw/BASE/env/gcc-5.2.0_openmpi-1.8.6:1:/sw/BASE/site/hummel:1:/sw/BASE/site/tmpdir:2 ++ export _LMFILES__modshare ++ MODULEPATH_modshare=/sw/APP:1:/sw/TOOL:1:/sw/BASE:1 ++ export MODULEPATH_modshare ++ PATH=/sw/env/gcc-5.2.0/openmpi/1.8.6/bin:/sw/compiler/gcc-5.2.0/bin:/sw/batch/slurm/14.11.8/bin:/sw/rrz/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin ++ export PATH ++ PATH_modshare=/bin:1:/usr/sbin:1:/usr/bin:1:/sw/env/gcc-5.2.0/openmpi/1.8.6/bin:1:/sw/batch/slurm/14.11.8/bin:1:/sw/rrz/bin:1:/usr/local/sbin:1:/sw/compiler/gcc-5.2.0/bin:1:/usr/local/bin:1 ++ export PATH_modshare + export I_MPI_PIN_PROCESSOR_LIST=1,4,9,12 + I_MPI_PIN_PROCESSOR_LIST=1,4,9,12 + result=/work/fckx115/ABINIT/co_cu/3layers/1_2/nline5nnsclo5/qmc + workdir=/work/scratch/fckx115.6357 + mpirun /home/fckx115/Software/abinit-7.10.4_gcc5.2.0_openmpi_1.8.6/abinit-7.10.4/src/98_main/abinit ABINIT Give name for formatted input file: qmc.in Give name for formatted output file: qmc.out Give root name for generic input files: co_LDA_SP14_6 Give root name for generic output files: co_QMC Give root name for generic temporary files: co_QMC_tmp --- !WARNING message: | Finds that output file qmc.out already exists. src_file: isfile.F90 src_line: 120 ... new name assigned:qmc.out --- !WARNING message: | Finds that output file qmc.out already exists. src_file: isfile.F90 src_line: 120 ... new name assigned:qmc.outA --- !WARNING message: | Finds that output file qmc.outA already exists. src_file: isfile.F90 src_line: 120 ... new name assigned:qmc.outB .Version 7.10.4 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu5.2 computer) .Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Sat 7 Nov 2015. - ( at 10h26 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 7.10.4 Build target : x86_64_linux_gnu5.2 Build date : 20151020 === Compiler Suite === C compiler : gnu5.2 C++ compiler : gnu5.2 Fortran compiler : gnu5.2 CFLAGS : -g -O2 -mtune=native -march=native CXXFLAGS : -g -O2 -mtune=native -march=native FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : basic Optimization level : standard Architecture : intel_xeon === Multicore === Parallel build : yes Parallel I/O : auto openMP support : no GPU support : no === Connectors / Fallbacks === Connectors on : yes Fallbacks on : yes DFT flavor : none FFT flavor : none LINALG flavor : netlib-fallback MATH flavor : none TIMER flavor : abinit TRIO flavor : none === Experimental features === Bindings : @enable_bindings@ Exports : no GW double-precision : no ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O2 -mtune=native -march=native ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_GNU CXX_GNU FC_GNU HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FORTRAN2003 HAVE_LIBPAW_ABINIT HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_OS_LINUX HAVE_TIMER HAVE_TIMER_ABINIT HAVE_TIMER_MPI HAVE_TIMER_SERIAL USE_MACROAVE ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> qmc.in - output file -> qmc.outB - root for input files -> co_LDA_SP14_6 - root for output files -> co_QMC -instrng : 142 lines of input have been read from file qmc.in iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is /home/fckx115/pseudopotentials/GBRV/cu_lda_v1.2_abinit.paw iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is /home/fckx115/pseudopotentials/GBRV/co_lda_v1.2_abinit.paw read the values zionpsp= 19.0 , pspcod= 7 , lmax= 2 3 0. : shape_type,rshape nproj = 2 2 2 0 nprojso = 0 0 0 read the values zionpsp= 17.0 , pspcod= 7 , lmax= 2 3 0. : shape_type,rshape nproj = 2 2 2 0 nprojso = 0 0 0 inpspheads: deduce mpsang = 3, n1xccc = 1. invars1m : enter jdtset=0 invars1 : treat image number 1 symlatt : the Bravais lattice is tP (primitive tetragonal) xangst is defined in input file ingeo : takes atomic coordinates from input array xangst symlatt : the Bravais lattice is tP (primitive tetragonal) symlatt : the Bravais lattice is tP (primitive tetragonal) --- !COMMENT message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 4, is more symmetric than the real one, iholohedry= 2, obtained by taking into account the atomic positions. Start deforming the primitive vector set. src_file: symbrav.F90 src_line: 201 ... symlatt : the Bravais lattice is mC (one-face-centered monoclinic) symspgr : spgroup= 8 Cm (=Cs^3) Simple Lattice Grid Simple Lattice Grid dtset%nelect= 1043.0000000000000 chkneu : initialized the occupation numbers for occopt= 3 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 getmpw sequential formula gave: 599523 Computing all possible proc distrib for this input with nproc less than 40 npimage| npkpt| npspinor| npfft| npband| bandpp | nproc| weight| 1 -> 1| 1 -> 1| 1 -> 1| 1 -> 1| 1 -> 1| 1 -> 1| 2 -> 40| 1 -> 40| --- !WARNING message: | Your input dataset does not let Abinit find an appropriate process distribution with nproc=40 Try to comment all the np* vars and set paral_kgb=-40 to have advices on process distribution. src_file: finddistrproc.F90 src_line: 625 ... npfft, npband, npspinor and npkpt: 1 1 1 40 --- !WARNING message: | nproc_kpt=40 >= nkpt=1* nsppol=1 The number of processors is larger than nkpt. This is a waste. src_file: distrb2.F90 src_line: 107 ... mpi_setup: mkmem undefined in the input file.Use default mkmem = nkpt mpi_setup: With nkpt_me=1 and mkmem = 1, ground state wf handled in core. mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt mpi_setup: With nkpt_me=1 and mkqmem = 1, ground state wf handled in core. mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt mpi_setup: With nkpt_me=1 and mk1mem = 1, ground state wf handled in core. --- !WARNING message: | Your number of spins*k-points (=1) will not distribute correctly with the current number of processors (=40). You will leave some empty. YOU ARE STRONGLY ADVICED TO ACTIVATE AUTOMATIC PARALLELIZATION! PUT "AUTOPARAL=1" IN THE INPUT FILE. src_file: mpi_setup.F90 src_line: 617 ... getng is called for the coarse grid: For input ecut= 1.000000E+02 best grid ngfft= 192 192 270 max ecut= 1.006949E+02 ==== FFT mesh ==== FFT mesh divisions ........................ 192 192 270 Augmented FFT divisions ................... 193 193 270 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 599463 getng is called for the fine grid: Using supplied coarse mesh as initial guess. For input ecut= 4.000000E+02 best grid ngfft= 375 375 540 max ecut= 4.027796E+02 ==== FFT mesh ==== FFT mesh divisions ........................ 375 375 540 Augmented FFT divisions ................... 375 375 540 FFT algorithm ............................. 112 FFT cache size ............................ 16 Symmetries : space group Cm (# 8); Bravais mC (1-face-center monocl.) getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 17 xclevel = 1 lmnmax = 18 lnmax = 6 mband = 580 mffmem = 1 P mgfft = 270 mkmem = 1 mpssoang= 3 mpw = 599463 mqgrid = 26907 natom = 55 nfft = 9953280 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 1 ntypat = 2 occopt = 3 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 540 nfftf = 75937500 ================================================================================ P This job should need less than 28344.958 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 5305.308 Mbytes ; DEN or POT disk file : 579.359 Mbytes. ================================================================================ Biggest array : pawfgrtab%gylm(gr), with 3781.4227 MBytes. memana : allocated an array of 3781.423 Mbytes, for testing purposes. memana : allocated 28344.958 Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 2.0493850000E+01 2.0493850000E+01 2.9885800000E+01 Bohr amu 6.35460000E+01 5.89332000E+01 autoparal 1 dmatpuopt 1 dmftbandf 580 dmftbandi 1 dmft_iter 1 dmft_mxsf 1.0000000000E+00 dmft_nwli 1000000 dmft_nwlo 2000 dmft_tollc 1.0000000000E-06 ecut 1.00000000E+02 Hartree - fftalg 112 f4of2_sla 0.00000000E+00 6.25000000E-01 irdwfk 1 istwfk 1 ixc 2 jpawu 0.00000000E+00 3.30743929E-02 Hartree kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 2.04938500E+01 lpawu -1 2 P mkmem 1 natom 55 nband 580 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6.8311521005E+00 0.0000000000E+00 0.0000000000E+00 1.0246728151E+01 0.0000000000E+00 -3.4155760503E+00 1.7077880251E+01 3.4155760503E+00 -6.8311521005E+00 1.3662304201E+01 0.0000000000E+00 -6.8311521005E+00 1.3662304201E+01 3.4155760503E+00 -3.4155760503E+00 1.7077880251E+01 3.4155760503E+00 0.0000000000E+00 1.3662304201E+01 0.0000000000E+00 0.0000000000E+00 1.7077880251E+01 0.0000000000E+00 -3.4155760503E+00 1.0246728151E+01 6.8311521005E+00 2.2676713595E+00 xred 1.6666346491E-01 8.3331732453E-01 -2.2857517953E-01 0.0000000000E+00 6.6665385962E-01 -2.2857517953E-01 0.0000000000E+00 8.3331732453E-01 -1.1428758977E-01 1.6666346491E-01 8.3331732453E-01 0.0000000000E+00 0.0000000000E+00 6.6665385962E-01 0.0000000000E+00 1.6666346491E-01 6.6665385962E-01 -1.1428758977E-01 4.9999039472E-01 8.3331732453E-01 -2.2857517953E-01 3.3332692981E-01 6.6665385962E-01 -2.2857517953E-01 3.3332692981E-01 8.3331732453E-01 -1.1428758977E-01 4.9999039472E-01 8.3331732453E-01 0.0000000000E+00 3.3332692981E-01 6.6665385962E-01 0.0000000000E+00 4.9999039472E-01 6.6665385962E-01 -1.1428758977E-01 8.3331732453E-01 8.3331732453E-01 -2.2857517953E-01 6.6665385962E-01 6.6665385962E-01 -2.2857517953E-01 6.6665385962E-01 8.3331732453E-01 -1.1428758977E-01 8.3331732453E-01 8.3331732453E-01 0.0000000000E+00 6.6665385962E-01 6.6665385962E-01 0.0000000000E+00 8.3331732453E-01 6.6665385962E-01 -1.1428758977E-01 1.6666346491E-01 4.9999039472E-01 -2.2857517953E-01 0.0000000000E+00 3.3332692981E-01 -2.2857517953E-01 0.0000000000E+00 4.9999039472E-01 -1.1428758977E-01 1.6666346491E-01 4.9999039472E-01 0.0000000000E+00 0.0000000000E+00 3.3332692981E-01 0.0000000000E+00 1.6666346491E-01 3.3332692981E-01 -1.1428758977E-01 4.9999039472E-01 4.9999039472E-01 -2.2857517953E-01 3.3332692981E-01 3.3332692981E-01 -2.2857517953E-01 3.3332692981E-01 4.9999039472E-01 -1.1428758977E-01 4.9999039472E-01 4.9999039472E-01 0.0000000000E+00 3.3332692981E-01 3.3332692981E-01 0.0000000000E+00 4.9999039472E-01 3.3332692981E-01 -1.1428758977E-01 8.3331732453E-01 4.9999039472E-01 -2.2857517953E-01 6.6665385962E-01 3.3332692981E-01 -2.2857517953E-01 6.6665385962E-01 4.9999039472E-01 -1.1428758977E-01 8.3331732453E-01 4.9999039472E-01 0.0000000000E+00 6.6665385962E-01 3.3332692981E-01 0.0000000000E+00 8.3331732453E-01 3.3332692981E-01 -1.1428758977E-01 1.6666346491E-01 1.6666346491E-01 -2.2857517953E-01 0.0000000000E+00 0.0000000000E+00 -2.2857517953E-01 0.0000000000E+00 1.6666346491E-01 -1.1428758977E-01 1.6666346491E-01 1.6666346491E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6666346491E-01 0.0000000000E+00 -1.1428758977E-01 4.9999039472E-01 1.6666346491E-01 -2.2857517953E-01 3.3332692981E-01 0.0000000000E+00 -2.2857517953E-01 3.3332692981E-01 1.6666346491E-01 -1.1428758977E-01 4.9999039472E-01 1.6666346491E-01 0.0000000000E+00 3.3332692981E-01 0.0000000000E+00 0.0000000000E+00 4.9999039472E-01 0.0000000000E+00 -1.1428758977E-01 8.3331732453E-01 1.6666346491E-01 -2.2857517953E-01 6.6665385962E-01 0.0000000000E+00 -2.2857517953E-01 6.6665385962E-01 1.6666346491E-01 -1.1428758977E-01 8.3331732453E-01 1.6666346491E-01 0.0000000000E+00 6.6665385962E-01 0.0000000000E+00 0.0000000000E+00 8.3331732453E-01 0.0000000000E+00 -1.1428758977E-01 4.9999039472E-01 3.3332692981E-01 7.5877887139E-02 znucl 29.00000 27.00000 ================================================================================ chkinp: Checking input parameters for consistency. DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-15 Smallest positive number: 0.22250739-307 Largest representable number: 0.17976931+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== ==== Using MPI-2 specifications ==== MPI-IO support is ON xmpi_tag_ub ................ 2147483647 xmpi_bsize_ch .............. 1 xmpi_bsize_int ............. 4 xmpi_bsize_sp .............. 4 xmpi_bsize_dp .............. 8 xmpi_bsize_spc ............. 8 xmpi_bsize_dpc ............. 16 xmpio_bsize_frm ............ 4 xmpi_address_kind .......... 8 xmpi_offset_kind ........... 8 MPI_WTICK .................. 9.9999999999999995E-007 ================================================================================ == DATASET 1 ================================================================== - nproc = 40 -> not optimal: autoparal keyword recommended in input file getdim_nloc : deduce lmnmax = 18, lnmax = 6, lmnmaxso= 18, lnmaxso= 6. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Zunger-Ceperley-Alder - ixc=2 Citation for XC functional: J.P.Perdew and A.Zunger, PRB 23, 5048 (1981) Unit cell volume ucvol= 1.2551973E+04 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 192 192 270 ecut(hartree)= 100.000 => boxcut(ratio)= 2.00694 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 375 375 540 ecut(hartree)= 400.000 => boxcut(ratio)= 2.00694 kpgio: loop on k-points done in parallel - pspini: atom type 1 psp file is /home/fckx115/pseudopotentials/GBRV/cu_lda_v1.2_abinit.paw - pspatm: opening atomic psp file /home/fckx115/pseudopotentials/GBRV/cu_lda_v1.2_abinit.paw - Cu - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0 - 29.00000 19.00000 20140203 znucl, zion, pspdat 7 2 2 0 583 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 1.51030043 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 583 , AA= 0.85474E-04 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 579 , AA= 0.85474E-04 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 689 , AA= 0.85474E-04 BB= 0.16949E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 698 , AA= 0.85474E-04 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 3 Radial grid used for pseudo valence density is grid 4 Compensation charge density is taken into account in XC energy/potential beta integral value: -0.208111E+02 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/fckx115/pseudopotentials/GBRV/co_lda_v1.2_abinit.paw - pspatm: opening atomic psp file /home/fckx115/pseudopotentials/GBRV/co_lda_v1.2_abinit.paw - Co - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0 - 27.00000 17.00000 20140203 znucl, zion, pspdat 7 2 2 0 581 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw4 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 1.56810409 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 581 , AA= 0.91806E-04 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 577 , AA= 0.91806E-04 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 685 , AA= 0.91806E-04 BB= 0.16949E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 697 , AA= 0.91806E-04 BB= 0.16949E-01 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 3 Radial grid used for pseudo valence density is grid 4 Compensation charge density is taken into account in XC energy/potential beta integral value: -0.204893E+02 pspatm: atomic psp has been read and splines computed 1.13866510E+06 ecore*ucvol(ha*bohr**3) 1 2 2 1 3 3 4 5 5 4 6 6 7 20 8 19 9 21 10 23 11 22 12 24 13 38 14 37 15 39 16 41 17 40 18 42 19 8 20 7 21 9 22 11 23 10 24 12 25 26 26 25 27 27 28 29 29 28 30 30 31 44 32 43 33 45 34 47 35 46 36 48 37 14 38 13 39 15 40 17 41 16 42 18 43 32 44 31 45 33 46 35 47 34 48 36 49 50 50 49 51 51 52 53 53 52 54 54 55 55 inwffil: examining the header of disk file co_LDA_SP14_6_WFK ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 7.10.4 | ABINIT code version 7.10.4 . date 20151107 bantot 580 natom 55 | date 20151106 bantot 580 natom 55 nkpt 1 nsym 2 ngfft 375, 375, 540 | nkpt 1 nsym 2 ngfft 400, 400, 540 ntypat 2 ecut_eff 100.0000000 | ntypat 2 ecut_eff 100.0000000 usepaw 1 | usepaw 1 usewvl 0 | usewvl 0 rprimd: | rprimd: 20.4938500 0.0000000 0.0000000 | 20.4938500 0.0000000 0.0000000 0.0000000 20.4938500 0.0000000 | 0.0000000 20.4938500 0.0000000 0.0000000 0.0000000 29.8858000 | 0.0000000 0.0000000 29.8858000 PAW: ecutdg 400.000000 | PAW: ecutdg 400.000000 nband: | nband: 580 | 580 symafm: | symafm: 1 1 | 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 typat: | typat: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 | 1 1 1 1 1 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 | 2 --- !WARNING message: | For k point number1 input istwfk=1not equal disk file istwfk=2 src_file: m_header.F90 src_line: 3176 ... kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 wtk: | wtk: 1.000 | 1.000 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 --- !WARNING message: | band,k 520, input occ= 2.0000000E+00 disk occ= 1.4149881E+00 src_file: m_header.F90 src_line: 3272 ... --- !WARNING message: | band,k 521, input occ= 2.0000000E+00 disk occ= 1.2728963E+00 src_file: m_header.F90 src_line: 3272 ... --- !WARNING message: | band,k 522, input occ= 1.0000000E+00 disk occ= 9.4182682E-01 src_file: m_header.F90 src_line: 3272 ... --- !WARNING message: | band,k 523, input occ= 0.0000000E+00 disk occ= 9.4182397E-01 src_file: m_header.F90 src_line: 3272 ... --- !WARNING message: | band,k 524, input occ= 0.0000000E+00 disk occ= 2.1393139E-01 src_file: m_header.F90 src_line: 3272 ... The number of warning msgs is sufficient ... stop writing them. tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -0.1666827 -0.1666827 0.0000000 | -0.1666827 -0.1666827 0.0000000 znucl: | znucl: 29.00 27.00 | 29.00 27.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 2 lmn_size 18 | pspso 0 pspxc 2 lmn_size 18 pspdat ****** pspcod 7 zion 19.0 | pspdat ****** pspcod 7 zion 19.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 2 lmn_size 18 | pspso 0 pspxc 2 lmn_size 18 pspdat ****** pspcod 7 zion 17.0 | pspdat ****** pspcod 7 zion 17.0 xred: | xred: 0.1666635 0.8333173 -0.2285752 | 0.1666635 0.8333173 -0.2285752 0.0000000 0.6666539 -0.2285752 | 0.0000000 0.6666539 -0.2285752 0.0000000 0.8333173 -0.1142876 | 0.0000000 0.8333173 -0.1142876 0.1666635 0.8333173 0.0000000 | 0.1666635 0.8333173 0.0000000 0.0000000 0.6666539 0.0000000 | 0.0000000 0.6666539 0.0000000 0.1666635 0.6666539 -0.1142876 | 0.1666635 0.6666539 -0.1142876 0.4999904 0.8333173 -0.2285752 | 0.4999904 0.8333173 -0.2285752 0.3333269 0.6666539 -0.2285752 | 0.3333269 0.6666539 -0.2285752 0.3333269 0.8333173 -0.1142876 | 0.3333269 0.8333173 -0.1142876 0.4999904 0.8333173 0.0000000 | 0.4999904 0.8333173 0.0000000 0.3333269 0.6666539 0.0000000 | 0.3333269 0.6666539 0.0000000 0.4999904 0.6666539 -0.1142876 | 0.4999904 0.6666539 -0.1142876 0.8333173 0.8333173 -0.2285752 | 0.8333173 0.8333173 -0.2285752 0.6666539 0.6666539 -0.2285752 | 0.6666539 0.6666539 -0.2285752 0.6666539 0.8333173 -0.1142876 | 0.6666539 0.8333173 -0.1142876 0.8333173 0.8333173 0.0000000 | 0.8333173 0.8333173 0.0000000 0.6666539 0.6666539 0.0000000 | 0.6666539 0.6666539 0.0000000 0.8333173 0.6666539 -0.1142876 | 0.8333173 0.6666539 -0.1142876 0.1666635 0.4999904 -0.2285752 | 0.1666635 0.4999904 -0.2285752 0.0000000 0.3333269 -0.2285752 | 0.0000000 0.3333269 -0.2285752 0.0000000 0.4999904 -0.1142876 | 0.0000000 0.4999904 -0.1142876 0.1666635 0.4999904 0.0000000 | 0.1666635 0.4999904 0.0000000 0.0000000 0.3333269 0.0000000 | 0.0000000 0.3333269 0.0000000 0.1666635 0.3333269 -0.1142876 | 0.1666635 0.3333269 -0.1142876 0.4999904 0.4999904 -0.2285752 | 0.4999904 0.4999904 -0.2285752 0.3333269 0.3333269 -0.2285752 | 0.3333269 0.3333269 -0.2285752 0.3333269 0.4999904 -0.1142876 | 0.3333269 0.4999904 -0.1142876 0.4999904 0.4999904 0.0000000 | 0.4999904 0.4999904 0.0000000 0.3333269 0.3333269 0.0000000 | 0.3333269 0.3333269 0.0000000 0.4999904 0.3333269 -0.1142876 | 0.4999904 0.3333269 -0.1142876 0.8333173 0.4999904 -0.2285752 | 0.8333173 0.4999904 -0.2285752 0.6666539 0.3333269 -0.2285752 | 0.6666539 0.3333269 -0.2285752 0.6666539 0.4999904 -0.1142876 | 0.6666539 0.4999904 -0.1142876 0.8333173 0.4999904 0.0000000 | 0.8333173 0.4999904 0.0000000 0.6666539 0.3333269 0.0000000 | 0.6666539 0.3333269 0.0000000 0.8333173 0.3333269 -0.1142876 | 0.8333173 0.3333269 -0.1142876 0.1666635 0.1666635 -0.2285752 | 0.1666635 0.1666635 -0.2285752 0.0000000 0.0000000 -0.2285752 | 0.0000000 0.0000000 -0.2285752 0.0000000 0.1666635 -0.1142876 | 0.0000000 0.1666635 -0.1142876 0.1666635 0.1666635 0.0000000 | 0.1666635 0.1666635 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.1666635 0.0000000 -0.1142876 | 0.1666635 0.0000000 -0.1142876 0.4999904 0.1666635 -0.2285752 | 0.4999904 0.1666635 -0.2285752 0.3333269 0.0000000 -0.2285752 | 0.3333269 0.0000000 -0.2285752 0.3333269 0.1666635 -0.1142876 | 0.3333269 0.1666635 -0.1142876 0.4999904 0.1666635 0.0000000 | 0.4999904 0.1666635 0.0000000 0.3333269 0.0000000 0.0000000 | 0.3333269 0.0000000 0.0000000 0.4999904 0.0000000 -0.1142876 | 0.4999904 0.0000000 -0.1142876 0.8333173 0.1666635 -0.2285752 | 0.8333173 0.1666635 -0.2285752 0.6666539 0.0000000 -0.2285752 | 0.6666539 0.0000000 -0.2285752 0.6666539 0.1666635 -0.1142876 | 0.6666539 0.1666635 -0.1142876 0.8333173 0.1666635 0.0000000 | 0.8333173 0.1666635 0.0000000 0.6666539 0.0000000 0.0000000 | 0.6666539 0.0000000 0.0000000 0.8333173 0.0000000 -0.1142876 | 0.8333173 0.0000000 -0.1142876 0.4999904 0.3333269 0.0758779 | 0.4999904 0.3333269 0.0758779 --- !WARNING message: | Restart of self-consistent calculation need translated wavefunctions. src_file: m_header.F90 src_line: 3447 ... Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ -inwffil : will read wavefunctions from disk file co_LDA_SP14_6_WFK initwf : disk file gives npw=299732 nband= 580 for kpt number= 1 initwf : 580 bands have been initialized from disk - newkpt: read input wf with ikpt,npw= 1 299732, make ikpt,npw= 1 599463 _setup2: Arith. and geom. avg. npw (full set) are 599463.000 599463.000 newocc : new Fermi energy is 0.027820 , with nelect= 1043.000000 Number of bissection calls = 50 newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case. 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 1.415 1.273 0.942 0.942 0.214 0.214 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ( number of procs used in dmft ) = 40 ( current proc is ) = 0 ****************************************** DFT+DMFT Method is used ****************************************** DMFT uses the Continuous Time Quantum Monte Carlo solver pawpuxinit : for species 2 number of projectors is 2 pawpuxinit : dmatpuopt=1 PAW+U: dens. mat. constructed by projection on atomic wfn inside PAW augm. region(s) pawpuxinit: WARNING: Check that the first partial wave for lpawu: - Is an atomic eigenfunction - Is normalized In other cases, choose dmatpuopt=2 Slater parameters F^0, F^2, F^4 are 0.1470 0.2849 0.1781 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] , Maximum= 1.1721E+00 at reduced coord. 0.5000 0.1667 0.0000 , Minimum= 7.5899E-08 at reduced coord. 0.0000 0.3333 0.3815 , Integrated= 5.0900E+02 ================================================================================ FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 375 375 540 ecut(hartree)= 400.000 => boxcut(ratio)= 2.00694 --- !WARNING message: | Density went too small (lower than xc_denpos) at1256298 points and was set to xc_denpos= 1.00E-14. Lowest was -0.79E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. src_file: mkdenpos.F90 src_line: 176 ... ========== LDA+U DATA =================================================== ====== For Atom 55, occupations for correlated orbitals. l = 2 == Calculated occupation matrix for correlated orbitals: Calculated occupation matrix for component up 0.49779 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.49715 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.53452 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.49715 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.53133 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -1.33301 0.23188 -0.00000 0.00308 -0.00022 0.00000 -0.00071 0.00005 0.00000 -0.00000 0.00138 0.00033 ... 0.23188 0.07064 0.00000 -0.00063 0.00004 -0.00000 0.00013 -0.00001 -0.00000 0.00000 -0.00028 -0.00006 ... -0.00000 0.00000 -2.26555 -0.00000 0.00000 0.21544 0.00000 -0.00000 -0.00016 0.00258 0.00000 -0.00000 ... 0.00308 -0.00063 -0.00000 -2.26331 0.00030 0.00000 0.21499 -0.00006 -0.00000 -0.00000 0.00287 -0.00018 ... -0.00022 0.00004 0.00000 0.00030 -2.26557 -0.00000 -0.00006 0.21545 -0.00000 -0.00000 0.00010 0.00255 ... 0.00000 -0.00000 0.21544 0.00000 -0.00000 0.06222 -0.00000 0.00000 0.00003 -0.00046 -0.00000 0.00000 ... -0.00071 0.00013 0.00000 0.21499 -0.00006 -0.00000 0.06230 0.00001 0.00000 0.00000 -0.00051 0.00003 ... 0.00005 -0.00001 -0.00000 -0.00006 0.21545 0.00000 0.00001 0.06222 0.00000 0.00000 -0.00002 -0.00046 ... 0.00000 -0.00000 -0.00016 -0.00000 -0.00000 0.00003 0.00000 0.00000 -0.47566 0.00020 -0.00000 -0.00000 ... -0.00000 0.00000 0.00258 -0.00000 -0.00000 -0.00046 0.00000 0.00000 0.00020 -0.47395 0.00000 0.00000 ... 0.00138 -0.00028 0.00000 0.00287 0.00010 -0.00000 -0.00051 -0.00002 -0.00000 0.00000 -0.47316 0.00012 ... 0.00033 -0.00006 -0.00000 -0.00018 0.00255 0.00000 0.00003 -0.00046 -0.00000 0.00000 0.00012 -0.47398 ... ... only 12 components have been written... ****** Psp strength Dij in Ha (atom 55) ***** -0.83764 0.13711 -0.00000 0.00466 0.00000 0.00000 -0.00096 -0.00000 0.00000 -0.00000 -0.00006 0.00000 ... 0.13711 0.05441 0.00000 -0.00109 -0.00000 -0.00000 0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00000 ... -0.00000 0.00000 -1.76075 -0.00000 0.00000 0.19635 0.00000 -0.00000 0.00000 0.00407 0.00000 0.00000 ... 0.00466 -0.00109 -0.00000 -1.76082 0.00000 0.00000 0.19636 -0.00000 0.00000 -0.00000 0.00268 0.00000 ... 0.00000 -0.00000 0.00000 0.00000 -1.76075 -0.00000 -0.00000 0.19635 -0.00000 0.00000 -0.00000 0.00407 ... 0.00000 -0.00000 0.19635 0.00000 -0.00000 0.02631 -0.00000 0.00000 -0.00000 -0.00080 -0.00000 -0.00000 ... -0.00096 0.00029 0.00000 0.19636 -0.00000 -0.00000 0.02631 0.00000 -0.00000 0.00000 -0.00062 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 0.19635 0.00000 0.00000 0.02631 0.00000 -0.00000 0.00000 -0.00080 ... 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.37767 0.00000 -0.00000 -0.00000 ... -0.00000 0.00000 0.00407 -0.00000 0.00000 -0.00080 0.00000 -0.00000 0.00000 -0.37801 0.00000 0.00000 ... -0.00006 0.00000 0.00000 0.00268 -0.00000 -0.00000 -0.00062 0.00000 -0.00000 0.00000 -0.37677 -0.00000 ... 0.00000 -0.00000 0.00000 0.00000 0.00407 -0.00000 -0.00000 -0.00080 -0.00000 0.00000 -0.00000 -0.37801 ... ... only 12 components have been written... ITER STEP NUMBER 1 vtorho : nnsclo_now= 5, note that nnsclo,dbl_nnsclo,istep= 5 0 1 newocc : new Fermi energy is 0.027821 , with nelect= 1043.000000 Number of bissection calls = 50 newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case. 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 1.415 1.273 0.942 0.942 0.214 0.214 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ==================================== ===== Start of DMFT calculation ==================================== => Seed for QMC inside DMFT is dmftqmc_seed= 0 Log. Freq weight --ifreq-- 1 0.11545141069462E-02 0.10000000000000E+01 --ifreq-- 2 0.34635423208386E-02 0.10000000000000E+01 --ifreq-- 3 0.57725705347310E-02 0.10000000000000E+01 --ifreq-- 4 0.80815987486233E-02 0.10000000000000E+01 --ifreq-- 5 0.10390626962516E-01 0.10000000000000E+01 --ifreq-- 6 0.12699655176408E-01 0.10000000000000E+01 --ifreq-- 7 0.15008683390301E-01 0.10000000000000E+01 --ifreq-- 8 0.17317711604193E-01 0.10000000000000E+01 --ifreq-- 9 0.19626739818085E-01 0.10000000000000E+01 --ifreq-- 10 0.21935768031978E-01 0.10000000000000E+01 --ifreq-- 11 0.24244796245870E-01 0.10000000000000E+01 --ifreq-- 12 0.26553824459762E-01 0.10000000000000E+01 --ifreq-- 13 0.28862852673655E-01 0.10000000000000E+01 --ifreq-- 14 0.31171880887547E-01 0.10000000000000E+01 --ifreq-- 15 0.33480909101440E-01 0.10000000000000E+01 --ifreq-- 16 0.35789937315332E-01 0.10000000000000E+01 --ifreq-- 17 0.38098965529224E-01 0.10000000000000E+01 --ifreq-- 18 0.40407993743117E-01 0.10000000000000E+01 --ifreq-- 19 0.42717021957009E-01 0.10000000000000E+01 --ifreq-- 20 0.45026050170901E-01 0.10000000000000E+01 --ifreq-- 21 0.47335078384794E-01 0.10000000000000E+01 --ifreq-- 22 0.49644106598686E-01 0.10000000000000E+01 --ifreq-- 23 0.51953134812579E-01 0.10000000000000E+01 --ifreq-- 24 0.54262163026471E-01 0.10000000000000E+01 --ifreq-- 25 0.56571191240363E-01 0.10000000000000E+01 --ifreq-- 26 0.58880219454256E-01 0.10000000000000E+01 --ifreq-- 27 0.61189247668148E-01 0.10000000000000E+01 --ifreq-- 28 0.63498275882041E-01 0.10000000000000E+01 --ifreq-- 29 0.65807304095933E-01 0.10000000000000E+01 --ifreq-- 30 0.68116332309825E-01 0.10000000000000E+01 --ifreq-- 31 0.70425360523718E-01 0.10000000000000E+01 --ifreq-- 32 0.72734388737610E-01 0.10000000000000E+01 --ifreq-- 33 0.75043416951503E-01 0.10000000000000E+01 --ifreq-- 34 0.77352445165395E-01 0.10000000000000E+01 --ifreq-- 35 0.79661473379287E-01 0.10000000000000E+01 --ifreq-- 36 0.81970501593180E-01 0.10000000000000E+01 --ifreq-- 37 0.84279529807072E-01 0.10000000000000E+01 --ifreq-- 38 0.86588558020964E-01 0.10000000000000E+01 --ifreq-- 39 0.88897586234857E-01 0.10000000000000E+01 --ifreq-- 40 0.91206614448749E-01 0.10000000000000E+01 --ifreq-- 41 0.93515642662642E-01 0.10000000000000E+01 --ifreq-- 42 0.95824670876534E-01 0.10000000000000E+01 --ifreq-- 43 0.98133699090426E-01 0.10000000000000E+01 --ifreq-- 44 0.10044272730432E+00 0.10000000000000E+01 --ifreq-- 45 0.10275175551821E+00 0.10000000000000E+01 --ifreq-- 46 0.10506078373210E+00 0.10000000000000E+01 --ifreq-- 47 0.10736981194600E+00 0.10000000000000E+01 --ifreq-- 48 0.10967884015989E+00 0.10000000000000E+01 --ifreq-- 49 0.11198786837378E+00 0.10000000000000E+01 --ifreq-- 50 0.11429689658767E+00 0.10000000000000E+01 --ifreq-- 51 0.11660592480157E+00 0.10000000000000E+01 --ifreq-- 52 0.11891495301546E+00 0.10000000000000E+01 --ifreq-- 53 0.12122398122935E+00 0.10000000000000E+01 --ifreq-- 54 0.12353300944324E+00 0.10000000000000E+01 --ifreq-- 55 0.12584203765713E+00 0.10000000000000E+01 --ifreq-- 56 0.12815106587103E+00 0.10000000000000E+01 --ifreq-- 57 0.13046009408492E+00 0.10000000000000E+01 --ifreq-- 58 0.13276912229881E+00 0.10000000000000E+01 --ifreq-- 59 0.13507815051270E+00 0.10000000000000E+01 --ifreq-- 60 0.13738717872660E+00 0.10000000000000E+01 --ifreq-- 61 0.13969620694049E+00 0.10000000000000E+01 --ifreq-- 62 0.14200523515438E+00 0.10000000000000E+01 --ifreq-- 63 0.14431426336827E+00 0.10000000000000E+01 --ifreq-- 64 0.14662329158217E+00 0.10000000000000E+01 --ifreq-- 65 0.14893231979606E+00 0.10000000000000E+01 --ifreq-- 66 0.15124134800995E+00 0.10000000000000E+01 --ifreq-- 67 0.15355037622384E+00 0.10000000000000E+01 --ifreq-- 68 0.15585940443774E+00 0.10000000000000E+01 --ifreq-- 69 0.15816843265163E+00 0.10000000000000E+01 --ifreq-- 70 0.16047746086552E+00 0.10000000000000E+01 --ifreq-- 71 0.16278648907941E+00 0.10000000000000E+01 --ifreq-- 72 0.16509551729331E+00 0.10000000000000E+01 --ifreq-- 73 0.16740454550720E+00 0.10000000000000E+01 --ifreq-- 74 0.16971357372109E+00 0.10000000000000E+01 --ifreq-- 75 0.17202260193498E+00 0.10000000000000E+01 --ifreq-- 76 0.17433163014888E+00 0.10000000000000E+01 --ifreq-- 77 0.17664065836277E+00 0.10000000000000E+01 --ifreq-- 78 0.17894968657666E+00 0.10000000000000E+01 --ifreq-- 79 0.18125871479055E+00 0.10000000000000E+01 --ifreq-- 80 0.18356774300444E+00 0.10000000000000E+01 --ifreq-- 81 0.18587677121834E+00 0.10000000000000E+01 --ifreq-- 82 0.18818579943223E+00 0.10000000000000E+01 --ifreq-- 83 0.19049482764612E+00 0.10000000000000E+01 --ifreq-- 84 0.19280385586001E+00 0.10000000000000E+01 --ifreq-- 85 0.19511288407391E+00 0.10000000000000E+01 --ifreq-- 86 0.19742191228780E+00 0.10000000000000E+01 --ifreq-- 87 0.19973094050169E+00 0.10000000000000E+01 --ifreq-- 88 0.20203996871558E+00 0.10000000000000E+01 --ifreq-- 89 0.20434899692948E+00 0.10000000000000E+01 --ifreq-- 90 0.20665802514337E+00 0.10000000000000E+01 --ifreq-- 91 0.20896705335726E+00 0.10000000000000E+01 --ifreq-- 92 0.21127608157115E+00 0.10000000000000E+01 --ifreq-- 93 0.21358510978505E+00 0.10000000000000E+01 --ifreq-- 94 0.21589413799894E+00 0.10000000000000E+01 --ifreq-- 95 0.21820316621283E+00 0.10000000000000E+01 --ifreq-- 96 0.22051219442672E+00 0.10000000000000E+01 --ifreq-- 97 0.22282122264062E+00 0.10000000000000E+01 --ifreq-- 98 0.22513025085451E+00 0.10000000000000E+01 --ifreq-- 99 0.22743927906840E+00 0.10000000000000E+01 --ifreq-- 100 0.22974830728229E+00 0.10000000000000E+01 --ifreq-- 101 0.23205733549618E+00 0.10000000000000E+01 --ifreq-- 102 0.23436636371008E+00 0.10000000000000E+01 --ifreq-- 103 0.23667539192397E+00 0.10000000000000E+01 --ifreq-- 104 0.23898442013786E+00 0.10000000000000E+01 --ifreq-- 105 0.24129344835175E+00 0.10000000000000E+01 --ifreq-- 106 0.24360247656565E+00 0.10000000000000E+01 --ifreq-- 107 0.24591150477954E+00 0.10000000000000E+01 --ifreq-- 108 0.24822053299343E+00 0.10000000000000E+01 --ifreq-- 109 0.25052956120732E+00 0.10000000000000E+01 --ifreq-- 110 0.25283858942122E+00 0.10000000000000E+01 --ifreq-- 111 0.25514761763511E+00 0.10000000000000E+01 --ifreq-- 112 0.25745664584900E+00 0.10000000000000E+01 --ifreq-- 113 0.25976567406289E+00 0.10000000000000E+01 --ifreq-- 114 0.26207470227679E+00 0.10000000000000E+01 --ifreq-- 115 0.26438373049068E+00 0.10000000000000E+01 --ifreq-- 116 0.26669275870457E+00 0.10000000000000E+01 --ifreq-- 117 0.26900178691846E+00 0.10000000000000E+01 --ifreq-- 118 0.27131081513236E+00 0.10000000000000E+01 --ifreq-- 119 0.27361984334625E+00 0.10000000000000E+01 --ifreq-- 120 0.27592887156014E+00 0.10000000000000E+01 --ifreq-- 121 0.27823789977403E+00 0.10000000000000E+01 --ifreq-- 122 0.28054692798792E+00 0.10000000000000E+01 --ifreq-- 123 0.28285595620182E+00 0.10000000000000E+01 --ifreq-- 124 0.28516498441571E+00 0.10000000000000E+01 --ifreq-- 125 0.28747401262960E+00 0.10000000000000E+01 --ifreq-- 126 0.28978304084349E+00 0.10000000000000E+01 --ifreq-- 127 0.29209206905739E+00 0.10000000000000E+01 --ifreq-- 128 0.29440109727128E+00 0.10000000000000E+01 --ifreq-- 129 0.29671012548517E+00 0.10000000000000E+01 --ifreq-- 130 0.29901915369906E+00 0.10000000000000E+01 --ifreq-- 131 0.30132818191296E+00 0.10000000000000E+01 --ifreq-- 132 0.30363721012685E+00 0.10000000000000E+01 --ifreq-- 133 0.30594623834074E+00 0.10000000000000E+01 --ifreq-- 134 0.30825526655463E+00 0.10000000000000E+01 --ifreq-- 135 0.31056429476853E+00 0.10000000000000E+01 --ifreq-- 136 0.31287332298242E+00 0.10000000000000E+01 --ifreq-- 137 0.31518235119631E+00 0.10000000000000E+01 --ifreq-- 138 0.31749137941020E+00 0.10000000000000E+01 --ifreq-- 139 0.31980040762410E+00 0.10000000000000E+01 --ifreq-- 140 0.32210943583799E+00 0.10000000000000E+01 --ifreq-- 141 0.32441846405188E+00 0.10000000000000E+01 --ifreq-- 142 0.32672749226577E+00 0.10000000000000E+01 --ifreq-- 143 0.32903652047966E+00 0.10000000000000E+01 --ifreq-- 144 0.33134554869356E+00 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1255 0.18914520065510E+03 0.98121400450737E+03 --ifreq-- 1256 0.19142421150221E+03 0.99233764524513E+03 --ifreq-- 1257 0.19372862165968E+03 0.10044170740233E+04 --ifreq-- 1258 0.19606304918392E+03 0.10170153217597E+04 --ifreq-- 1259 0.19842518504674E+03 0.10295036872452E+04 --ifreq-- 1260 0.20081733827633E+03 0.10419866484602E+04 --ifreq-- 1261 0.20323719984449E+03 0.10545331362011E+04 --ifreq-- 1262 0.20568707877943E+03 0.10668981545610E+04 --ifreq-- 1263 0.20816466605293E+03 0.10798536614991E+04 --ifreq-- 1264 0.21067457972143E+03 0.10937061222954E+04 --ifreq-- 1265 0.21321451075672E+03 0.11063142833720E+04 --ifreq-- 1266 0.21578445915878E+03 0.11200316885660E+04 --ifreq-- 1267 0.21838673395583E+03 0.11335704095681E+04 --ifreq-- 1268 0.22101902611967E+03 0.11466771432382E+04 --ifreq-- 1269 0.22368364467850E+03 0.11617176240971E+04 --ifreq-- 1270 0.22638289866054E+03 0.11754713797983E+04 --ifreq-- 1271 0.22911217000936E+03 0.11893715711273E+04 --ifreq-- 1272 0.23187607678139E+03 0.12040647304675E+04 --ifreq-- 1273 0.23467230994842E+03 0.12183538759818E+04 --ifreq-- 1274 0.23750317853865E+03 0.12335284203009E+04 --ifreq-- 1275 0.24036868255209E+03 0.12485293054929E+04 --ifreq-- 1276 0.24326882198874E+03 0.12633575166322E+04 --ifreq-- 1277 0.24620359684860E+03 0.12790324580730E+04 --ifreq-- 1278 0.24917531615988E+03 0.12945259091842E+04 --ifreq-- 1279 0.25218167089436E+03 0.13098512651339E+04 --ifreq-- 1280 0.25522497008027E+03 0.13260759603692E+04 --ifreq-- 1281 0.25830521371761E+03 0.13418449120988E+04 --ifreq-- 1282 0.26142240180636E+03 0.13585369276273E+04 --ifreq-- 1283 0.26457884337475E+03 0.13750205312416E+04 --ifreq-- 1284 0.26777222939457E+03 0.13913680827952E+04 --ifreq-- 1285 0.27100486889401E+03 0.14085150935562E+04 --ifreq-- 1286 0.27427676187310E+03 0.14255678203322E+04 --ifreq-- 1287 0.27758790833182E+03 0.14422188051453E+04 --ifreq-- 1288 0.28093830827018E+03 0.14605409084609E+04 --ifreq-- 1289 0.28433257974460E+03 0.14786429007139E+04 --ifreq-- 1290 0.28776610469866E+03 0.14958665569526E+04 --ifreq-- 1291 0.29124119216057E+03 0.15139029928639E+04 --ifreq-- 1292 0.29475784213033E+03 0.15325109071768E+04 --ifreq-- 1293 0.29831836363615E+03 0.15510665560612E+04 --ifreq-- 1294 0.30192044764982E+03 0.15692123483945E+04 --ifreq-- 1295 0.30556640319956E+03 0.15890833843477E+04 --ifreq-- 1296 0.30925853931357E+03 0.16084658635738E+04 --ifreq-- 1297 0.31299454696365E+03 0.16280378832755E+04 --ifreq-- 1298 0.31677673517800E+03 0.16473997590514E+04 --ifreq-- 1299 0.32060279492842E+03 0.16673426094229E+04 --ifreq-- 1300 0.32447734427133E+03 0.16882477788662E+04 --ifreq-- 1301 0.32839807417852E+03 0.17076612461792E+04 --ifreq-- 1302 0.33236498464999E+03 0.17290934320607E+04 --ifreq-- 1303 0.33638269374216E+03 0.17499914399755E+04 --ifreq-- 1304 0.34044658339861E+03 0.17709121400022E+04 --ifreq-- 1305 0.34456127167577E+03 0.17923858077398E+04 --ifreq-- 1306 0.34872444954542E+03 0.18145183656480E+04 --ifreq-- 1307 0.35294073506399E+03 0.18365699271208E+04 --ifreq-- 1308 0.35720551017504E+03 0.18581763006499E+04 --ifreq-- 1309 0.36152339293502E+03 0.18817375565248E+04 --ifreq-- 1310 0.36589438334392E+03 0.19038777138508E+04 --ifreq-- 1311 0.37031617237353E+03 0.19267367564259E+04 --ifreq-- 1312 0.37479337808026E+03 0.19511856985477E+04 --ifreq-- 1313 0.37932600046413E+03 0.19745233195952E+04 --ifreq-- 1314 0.38391173049692E+03 0.19977134439395E+04 --ifreq-- 1315 0.38855287720685E+03 0.20226206222505E+04 --ifreq-- 1316 0.39325174962212E+03 0.20468181880297E+04 --ifreq-- 1317 0.39800603871452E+03 0.20720828799776E+04 --ifreq-- 1318 0.40282036254049E+03 0.20968813138616E+04 --ifreq-- 1319 0.40769010304359E+03 0.21223559170881E+04 --ifreq-- 1320 0.41262218730846E+03 0.21487291564993E+04 --ifreq-- 1321 0.41761199727868E+03 0.21737061831185E+04 --ifreq-- 1322 0.42266184198247E+03 0.22004510407867E+04 --ifreq-- 1323 0.42777403044802E+03 0.22274927199129E+04 --ifreq-- 1324 0.43294856267536E+03 0.22545758479044E+04 --ifreq-- 1325 0.43818543866446E+03 0.22812090482083E+04 --ifreq-- 1326 0.44348465841535E+03 0.23095715692384E+04 --ifreq-- 1327 0.44885083998443E+03 0.23375312136785E+04 --ifreq-- 1328 0.45427936531529E+03 0.23652771764877E+04 --ifreq-- 1329 0.45977485246436E+03 0.23943788036232E+04 --ifreq-- 1330 0.46533730143163E+03 0.24241917644853E+04 --ifreq-- 1331 0.47096902124531E+03 0.24528781610520E+04 --ifreq-- 1332 0.47666539384898E+03 0.24822634349109E+04 --ifreq-- 1333 0.48243334632728E+03 0.25130960636246E+04 --ifreq-- 1334 0.48827056965200E+03 0.25433349464801E+04 --ifreq-- 1335 0.49417937285136E+03 0.25745727701165E+04 --ifreq-- 1336 0.50015975592534E+03 0.26053733550022E+04 --ifreq-- 1337 0.50621171887395E+03 0.26369282169522E+04 --ifreq-- 1338 0.51233757072540E+03 0.26689208572599E+04 --ifreq-- 1339 0.51853731147971E+03 0.27013809758110E+04 --ifreq-- 1340 0.52481325016507E+03 0.27345606321657E+04 --ifreq-- 1341 0.53116538678148E+03 0.27673765865449E+04 --ifreq-- 1342 0.53759372132896E+03 0.28009273544265E+04 --ifreq-- 1343 0.54410056283571E+03 0.28349213123074E+04 --ifreq-- 1344 0.55068591130173E+03 0.28693798969690E+04 --ifreq-- 1345 0.55735207575524E+03 0.29045644264703E+04 --ifreq-- 1346 0.56409905619623E+03 0.29393627225194E+04 --ifreq-- 1347 0.57092685262471E+03 0.29749781021473E+04 --ifreq-- 1348 0.57783777406889E+03 0.30107352599845E+04 --ifreq-- 1349 0.58483182052877E+03 0.30480630250965E+04 --ifreq-- 1350 0.59191361006078E+03 0.30850394436795E+04 --ifreq-- 1351 0.59907852460849E+03 0.31217528896900E+04 --ifreq-- 1352 0.60633118222832E+03 0.31599663449624E+04 --ifreq-- 1353 0.61367158292029E+03 0.31983714974941E+04 --ifreq-- 1354 0.62110203571259E+03 0.32375540299827E+04 --ifreq-- 1355 0.62862254060524E+03 0.32764114369285E+04 --ifreq-- 1356 0.63623309759823E+03 0.33157970447058E+04 --ifreq-- 1357 0.64393601571977E+03 0.33564006335104E+04 --ifreq-- 1358 0.65173360399809E+03 0.33976027469486E+04 --ifreq-- 1359 0.65962586243317E+03 0.34381919848047E+04 --ifreq-- 1360 0.66761279102503E+03 0.34806128746665E+04 --ifreq-- 1361 0.67569900783008E+03 0.35223856102954E+04 --ifreq-- 1362 0.68387989479190E+03 0.35648104014867E+04 --ifreq-- 1363 0.69216237899513E+03 0.36084043822643E+04 --ifreq-- 1364 0.70054415141156E+03 0.36525431760093E+04 --ifreq-- 1365 0.70902983009761E+03 0.36964541561688E+04 --ifreq-- 1366 0.71761479699687E+03 0.37406085226405E+04 --ifreq-- 1367 0.72630597919396E+03 0.37871326672340E+04 --ifreq-- 1368 0.73510337668889E+03 0.38328560048319E+04 --ifreq-- 1369 0.74400698948166E+03 0.38794383242616E+04 --ifreq-- 1370 0.75301912660048E+03 0.39263978072907E+04 --ifreq-- 1371 0.76213978804535E+03 0.39739620712605E+04 --ifreq-- 1372 0.77137128284449E+03 0.40217644361862E+04 --ifreq-- 1373 0.78071361099790E+03 0.40709639496315E+04 --ifreq-- 1374 0.79017139056201E+03 0.41204013911499E+04 --ifreq-- 1375 0.79974231250859E+03 0.41704074676664E+04 --ifreq-- 1376 0.80943099489408E+03 0.42209913249411E+04 --ifreq-- 1377 0.81923512869027E+03 0.42716086349917E+04 --ifreq-- 1378 0.82915933195358E+03 0.43245802985109E+04 --ifreq-- 1379 0.83920591371222E+03 0.43770777689103E+04 --ifreq-- 1380 0.84937256493799E+03 0.44291011814251E+04 --ifreq-- 1381 0.85966159465910E+03 0.44835104580785E+04 --ifreq-- 1382 0.87007762093197E+03 0.45378766124389E+04 --ifreq-- 1383 0.88061833472838E+03 0.45929597930623E+04 --ifreq-- 1384 0.89128835410478E+03 0.46483096413852E+04 --ifreq-- 1385 0.90208537003294E+03 0.47047732973869E+04 --ifreq-- 1386 0.91301630959751E+03 0.47626238726242E+04 --ifreq-- 1387 0.92407886377027E+03 0.48197166715384E+04 --ifreq-- 1388 0.93527534157943E+03 0.48785117327280E+04 --ifreq-- 1389 0.94660805205322E+03 0.49372445198282E+04 --ifreq-- 1390 0.95807699519162E+03 0.49974948523418E+04 --ifreq-- 1391 0.96968678905107E+03 0.50577994261044E+04 --ifreq-- 1392 0.98143512460335E+03 0.51192787990523E+04 --ifreq-- 1393 0.99332892893311E+03 0.51821118313311E+04 --ifreq-- 1394 0.10053658930121E+04 0.52442581695137E+04 --ifreq-- 1395 0.10175483258686E+04 0.53078597240547E+04 --ifreq-- 1396 0.10298785365308E+04 0.53723020064144E+04 --ifreq-- 1397 0.10423588340269E+04 0.54379307362776E+04 --ifreq-- 1398 0.10549915273851E+04 0.55039801405277E+04 --ifreq-- 1399 0.10677766166054E+04 0.55701459863304E+04 --ifreq-- 1400 0.10807164107161E+04 0.56384289510419E+04 --ifreq-- 1401 0.10938155277735E+04 0.57071534210562E+04 --ifreq-- 1402 0.11070716587495E+04 0.57749497902111E+04 --ifreq-- 1403 0.11204871126722E+04 0.58460333428865E+04 --ifreq-- 1404 0.11340688166263E+04 0.59169483558526E+04 --ifreq-- 1405 0.11478121525554E+04 0.59881403097383E+04 --ifreq-- 1406 0.11617240475441E+04 0.60615134470385E+04 --ifreq-- 1407 0.11758045015924E+04 0.61347954422797E+04 --ifreq-- 1408 0.11900558237285E+04 0.62093090124149E+04 --ifreq-- 1409 0.12044803229807E+04 0.62849655584148E+04 --ifreq-- 1410 0.12190803083772E+04 0.63608359005389E+04 --ifreq-- 1411 0.12338557799179E+04 0.64376794891029E+04 --ifreq-- 1412 0.12488113556592E+04 0.65164519599390E+04 --ifreq-- 1413 0.12639493446295E+04 0.65955147904972E+04 --ifreq-- 1414 0.12792697468287E+04 0.66744890070887E+04 --ifreq-- 1415 0.12947748712850E+04 0.67565126726843E+04 --ifreq-- 1416 0.13104716450830E+04 0.68384915717404E+04 --ifreq-- 1417 0.13263554501664E+04 0.69204907221720E+04 --ifreq-- 1418 0.13424332136197E+04 0.70055605417665E+04 --ifreq-- 1419 0.13587072444712E+04 0.70902699027079E+04 --ifreq-- 1420 0.13751775427209E+04 0.71763467005656E+04 --ifreq-- 1421 0.13918487264252E+04 0.72633578408349E+04 --ifreq-- 1422 0.14087207955841E+04 0.73512082125174E+04 --ifreq-- 1423 0.14257983682541E+04 0.74408175563725E+04 --ifreq-- 1424 0.14430837534633E+04 0.75315152819046E+04 --ifreq-- 1425 0.14605792602399E+04 0.76221325247485E+04 --ifreq-- 1426 0.14782848885841E+04 0.77149315287073E+04 --ifreq-- 1427 0.14962075655803E+04 0.78081727140164E+04 --ifreq-- 1428 0.15143449822004E+04 0.79033387235754E+04 --ifreq-- 1429 0.15327063745573E+04 0.79995141254960E+04 --ifreq-- 1430 0.15512871245945E+04 0.80955693042635E+04 --ifreq-- 1431 0.15700941593967E+04 0.81942299016006E+04 --ifreq-- 1432 0.15891297879920E+04 0.82944958541894E+04 --ifreq-- 1433 0.16083986284369E+04 0.83948098124277E+04 --ifreq-- 1434 0.16278983717032E+04 0.84962379440717E+04 --ifreq-- 1435 0.16476359448756E+04 0.85992640898250E+04 --ifreq-- 1436 0.16676113479540E+04 0.87036830855771E+04 --ifreq-- 1437 0.16878315080230E+04 0.88100227117608E+04 --ifreq-- 1438 0.17082964250828E+04 0.89162170045584E+04 --ifreq-- 1439 0.17290084081614E+04 0.90241085645353E+04 --ifreq-- 1440 0.17499720753153E+04 0.91343460318312E+04 --ifreq-- 1441 0.17711920446010E+04 0.92455166063436E+04 --ifreq-- 1442 0.17926683160184E+04 0.93565840898240E+04 --ifreq-- 1443 0.18144031985957E+04 0.94701375822906E+04 --ifreq-- 1444 0.18364036194177E+04 0.95858768361837E+04 --ifreq-- 1445 0.18586718875125E+04 0.97023516683672E+04 --ifreq-- 1446 0.18812103119083E+04 0.98197195547332E+04 --ifreq-- 1447 0.19040212016333E+04 0.99387643100359E+04 --ifreq-- 1448 0.19271091747440E+04 0.10059231362045E+05 --ifreq-- 1449 0.19504765402686E+04 0.10181301506639E+05 --ifreq-- 1450 0.19741279162635E+04 0.10304574282701E+05 --ifreq-- 1451 0.19980656117570E+04 0.10430384535596E+05 --ifreq-- 1452 0.20222965538335E+04 0.10556913530634E+05 --ifreq-- 1453 0.20468184334651E+04 0.10683936798433E+05 --ifreq-- 1454 0.20716381777362E+04 0.10814347925879E+05 --ifreq-- 1455 0.20967604047034E+04 0.10945675152925E+05 --ifreq-- 1456 0.21221874233947E+04 0.11078942052225E+05 --ifreq-- 1457 0.21479238518668E+04 0.11212574698311E+05 --ifreq-- 1458 0.21739696901195E+04 0.11348730719807E+05 --ifreq-- 1459 0.22003341742657E+04 0.11486534431311E+05 --ifreq-- 1460 0.22270173043055E+04 0.11627090956692E+05 --ifreq-- 1461 0.22540260073234E+04 0.11764178285063E+05 --ifreq-- 1462 0.22813602833194E+04 0.11920983043381E+05 --ifreq-- 1463 0.23090270593783E+04 0.60066784051778E+04 Total number of log frequencies is 1463 --ifreq-- 1 0.11545141069462E-02 --sel_log 1 --ifreq-- 2 0.34635423208386E-02 --sel_log 1 --ifreq-- 3 0.57725705347310E-02 --sel_log 1 --ifreq-- 4 0.80815987486233E-02 --sel_log 1 --ifreq-- 5 0.10390626962516E-01 --sel_log 1 --ifreq-- 6 0.12699655176408E-01 --sel_log 1 --ifreq-- 7 0.15008683390301E-01 --sel_log 1 --ifreq-- 8 0.17317711604193E-01 --sel_log 1 --ifreq-- 9 0.19626739818085E-01 --sel_log 1 --ifreq-- 10 0.21935768031978E-01 --sel_log 1 --ifreq-- 11 0.24244796245870E-01 --sel_log 1 --ifreq-- 12 0.26553824459762E-01 --sel_log 1 --ifreq-- 13 0.28862852673655E-01 --sel_log 1 --ifreq-- 14 0.31171880887547E-01 --sel_log 1 --ifreq-- 15 0.33480909101440E-01 --sel_log 1 --ifreq-- 16 0.35789937315332E-01 --sel_log 1 --ifreq-- 17 0.38098965529224E-01 --sel_log 1 --ifreq-- 18 0.40407993743117E-01 --sel_log 1 --ifreq-- 19 0.42717021957009E-01 --sel_log 1 --ifreq-- 20 0.45026050170901E-01 --sel_log 1 --ifreq-- 21 0.47335078384794E-01 --sel_log 1 --ifreq-- 22 0.49644106598686E-01 --sel_log 1 --ifreq-- 23 0.51953134812579E-01 --sel_log 1 --ifreq-- 24 0.54262163026471E-01 --sel_log 1 --ifreq-- 25 0.56571191240363E-01 --sel_log 1 --ifreq-- 26 0.58880219454256E-01 --sel_log 1 --ifreq-- 27 0.61189247668148E-01 --sel_log 1 --ifreq-- 28 0.63498275882041E-01 --sel_log 1 --ifreq-- 29 0.65807304095933E-01 --sel_log 1 --ifreq-- 30 0.68116332309825E-01 --sel_log 1 --ifreq--... --ifreq--****** 0.23090E+04 1 2 2 1 3 3 4 5 5 4 6 6 7 20 8 19 9 21 10 23 11 22 12 24 13 38 14 37 15 39 16 41 17 40 18 42 19 8 20 7 21 9 22 11 23 10 24 12 25 26 26 25 27 27 28 29 29 28 30 30 31 44 32 43 33 45 34 47 35 46 36 48 37 14 38 13 39 15 40 17 41 16 42 18 43 32 44 31 45 33 46 35 47 34 48 36 49 50 50 49 51 51 52 53 53 52 54 54 55 55 == Prepare data for DMFT calculation == Check: Occupations and Norm from psichi are ------ Symetrised Occupation -------> For Correlated Atom 55 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 ------ Symetrised Norm -------> For Correlated Atom 55 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 -- polarization spin component 1 ** Differences between LDA+U density matrix from INPUT wfk and Direct calculation of density matrix with psichi from DIAGONALIZED wfk are small enough: 0.1983E-05 is lower than 0.1000E-02 DMFT Checks will not be performed ===================================== ===== LDA Green Function Calculation ===================================== === Compute green function == Green function is computed: == Local Green function has been computed and projected on local orbitals === Integrate green function Local basis is not (yet) orthonormal: local green function is thus not integrated Local occupations are computed from KS occupations = Occupation matrix from KS occupations -------> For Correlated Atom 55 -- polarization spin component 1 0.49780 0.00000 0.00000 -0.00000 0.00000 0.00000 0.49715 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.53453 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.49715 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.53133 -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 5.115928 == Total number of electrons from KS green function is : 1042.813569 (should be 1043.000000) == The LDA occupations (integral of the Green function) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.49780 0.00000 0.00000 -0.00000 0.00000 0.00000 0.49715 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.53453 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.49715 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.53133 = In the KS basis --isppol-- 1 - ( in the following only the value for the first k-points are printed) -k-pt-- 1 1.00000(<-weight(k-pt)) -iband-- 1 -0.40971E+01 0.99943E+00 -iband-- 2 -0.40971E+01 0.99943E+00 -iband-- 3 -0.40971E+01 0.99943E+00 -iband-- 4 -0.40971E+01 0.99943E+00 -iband-- 5 -0.40967E+01 0.99943E+00 -iband-- 6 -0.40967E+01 0.99943E+00 -iband-- 7 -0.40967E+01 0.99943E+00 -iband-- 8 -0.40967E+01 0.99943E+00 -iband-- 9 -0.40957E+01 0.99943E+00 -iband-- 10 -0.40956E+01 0.99943E+00 -iband-- 11 -0.40956E+01 0.99943E+00 -iband-- 12 -0.40956E+01 0.99943E+00 -iband-- 13 -0.40953E+01 0.99943E+00 -iband-- 14 -0.40949E+01 0.99943E+00 -iband-- 15 -0.40949E+01 0.99943E+00 -iband-- 16 -0.40949E+01 0.99943E+00 -iband-- 17 -0.40949E+01 0.99943E+00 -iband-- 18 -0.40885E+01 0.99943E+00 -iband-- 19 -0.40861E+01 0.99943E+00 -iband-- 20 -0.40860E+01 0.99943E+00 -iband-- 21 -0.40860E+01 0.99943E+00 -iband-- 22 -0.40859E+01 0.99943E+00 -iband-- 23 -0.40818E+01 0.99943E+00 -iband-- 24 -0.40817E+01 0.99943E+00 -iband-- 25 -0.40817E+01 0.99943E+00 -iband-- 26 -0.40816E+01 0.99943E+00 -iband-- 27 -0.40814E+01 0.99943E+00 -iband-- 28 -0.40814E+01 0.99943E+00 -iband-- 29 -0.40802E+01 0.99943E+00 -iband-- 30 -0.40802E+01 0.99943E+00 -iband-- 31 -0.40802E+01 0.99943E+00 -iband-- 32 -0.40801E+01 0.99943E+00 -iband-- 33 -0.40800E+01 0.99943E+00 -iband-- 34 -0.40799E+01 0.99943E+00 -iband-- 35 -0.40799E+01 0.99943E+00 -iband-- 36 -0.40799E+01 0.99943E+00 -iband-- 37 -0.40799E+01 0.99943E+00 -iband-- 38 -0.40799E+01 0.99943E+00 -iband-- 39 -0.40799E+01 0.99943E+00 -iband-- 40 -0.40798E+01 0.99943E+00 -iband-- 41 -0.40796E+01 0.99943E+00 -iband-- 42 -0.40795E+01 0.99943E+00 -iband-- 43 -0.40795E+01 0.99943E+00 -iband-- 44 -0.40795E+01 0.99943E+00 -iband-- 45 -0.40791E+01 0.99943E+00 -iband-- 46 -0.40791E+01 0.99943E+00 -iband-- 47 -0.40766E+01 0.99943E+00 -iband-- 48 -0.40766E+01 0.99943E+00 -iband-- 49 -0.40766E+01 0.99943E+00 -iband-- 50 -0.40766E+01 0.99943E+00 -iband-- 51 -0.40766E+01 0.99943E+00 -iband-- 52 -0.40766E+01 0.99943E+00 -iband-- 53 -0.40766E+01 0.99943E+00 -iband-- 54 -0.40766E+01 0.99943E+00 -iband-- 55 -0.34057E+01 0.99953E+00 -iband-- 56 -0.25481E+01 0.99964E+00 -iband-- 57 -0.25481E+01 0.99964E+00 -iband-- 58 -0.25481E+01 0.99964E+00 -iband-- 59 -0.25481E+01 0.99964E+00 -iband-- 60 -0.25477E+01 0.99964E+00 -iband-- 61 -0.25477E+01 0.99964E+00 -iband-- 62 -0.25477E+01 0.99964E+00 -iband-- 63 -0.25477E+01 0.99964E+00 -iband-- 64 -0.25467E+01 0.99965E+00 -iband-- 65 -0.25467E+01 0.99965E+00 -iband-- 66 -0.25467E+01 0.99965E+00 -iband-- 67 -0.25467E+01 0.99965E+00 -iband-- 68 -0.25466E+01 0.99965E+00 -iband-- 69 -0.25466E+01 0.99965E+00 -iband-- 70 -0.25465E+01 0.99965E+00 -iband-- 71 -0.25465E+01 0.99965E+00 -iband-- 72 -0.25465E+01 0.99965E+00 -iband-- 73 -0.25464E+01 0.99965E+00 -iband-- 74 -0.25463E+01 0.99965E+00 -iband-- 75 -0.25463E+01 0.99965E+00 -iband-- 76 -0.25462E+01 0.99965E+00 -iband-- 77 -0.25462E+01 0.99965E+00 -iband-- 78 -0.25461E+01 0.99965E+00 -iband-- 79 -0.25461E+01 0.99965E+00 -iband-- 80 -0.25458E+01 0.99965E+00 -iband-- 81 -0.25458E+01 0.99965E+00 -iband-- 82 -0.25456E+01 0.99965E+00 -iband-- 83 -0.25456E+01 0.99965E+00 -iband-- 84 -0.25456E+01 0.99965E+00 -iband-- 85 -0.25455E+01 0.99965E+00 -iband-- 86 -0.25453E+01 0.99965E+00 -iband-- 87 -0.25453E+01 0.99965E+00 -iband-- 88 -0.25453E+01 0.99965E+00 -iband-- 89 -0.25453E+01 0.99965E+00 -iband-- 90 -0.25453E+01 0.99965E+00 -iband-- 91 -0.25453E+01 0.99965E+00 -iband-- 92 -0.25452E+01 0.99965E+00 -iband-- 93 -0.25447E+01 0.99965E+00 -iband-- 94 -0.25447E+01 0.99965E+00 -iband-- 95 -0.25442E+01 0.99965E+00 -iband-- 96 -0.25441E+01 0.99965E+00 -iband-- 97 -0.25440E+01 0.99965E+00 -iband-- 98 -0.25440E+01 0.99965E+00 -iband-- 99 -0.25438E+01 0.99965E+00 -iband-- 100 -0.25438E+01 0.99965E+00 -iband-- 101 -0.25437E+01 0.99965E+00 -iband-- 102 -0.25437E+01 0.99965E+00 -iband-- 103 -0.25430E+01 0.99965E+00 -iband-- 104 -0.25430E+01 0.99965E+00 -iband-- 105 -0.25430E+01 0.99965E+00 -iband-- 106 -0.25430E+01 0.99965E+00 -iband-- 107 -0.25395E+01 0.99965E+00 -iband-- 108 -0.25391E+01 0.99965E+00 -iband-- 109 -0.25391E+01 0.99965E+00 -iband-- 110 -0.25389E+01 0.99965E+00 -iband-- 111 -0.25389E+01 0.99965E+00 -iband-- 112 -0.25386E+01 0.99965E+00 -iband-- 113 -0.25375E+01 0.99965E+00 -iband-- 114 -0.25351E+01 0.99965E+00 -iband-- 115 -0.25345E+01 0.99965E+00 -iband-- 116 -0.25345E+01 0.99965E+00 -iband-- 117 -0.25339E+01 0.99965E+00 -iband-- 118 -0.25338E+01 0.99965E+00 -iband-- 119 -0.25336E+01 0.99965E+00 -iband-- 120 -0.25336E+01 0.99965E+00 -iband-- 121 -0.25335E+01 0.99965E+00 -iband-- 122 -0.25335E+01 0.99965E+00 -iband-- 123 -0.25334E+01 0.99965E+00 -iband-- 124 -0.25334E+01 0.99965E+00 -iband-- 125 -0.25334E+01 0.99965E+00 -iband-- 126 -0.25327E+01 0.99965E+00 -iband-- 127 -0.25327E+01 0.99965E+00 -iband-- 128 -0.25326E+01 0.99965E+00 -iband-- 129 -0.25326E+01 0.99965E+00 -iband-- 130 -0.25325E+01 0.99965E+00 -iband-- 131 -0.25325E+01 0.99965E+00 -iband-- 132 -0.25325E+01 0.99965E+00 -iband-- 133 -0.25324E+01 0.99965E+00 -iband-- 134 -0.25320E+01 0.99965E+00 -iband-- 135 -0.25319E+01 0.99965E+00 -iband-- 136 -0.25319E+01 0.99965E+00 -iband-- 137 -0.25319E+01 0.99965E+00 -iband-- 138 -0.25315E+01 0.99965E+00 -iband-- 139 -0.25315E+01 0.99965E+00 -iband-- 140 -0.25313E+01 0.99965E+00 -iband-- 141 -0.25313E+01 0.99965E+00 -iband-- 142 -0.25312E+01 0.99965E+00 -iband-- 143 -0.25312E+01 0.99965E+00 -iband-- 144 -0.25311E+01 0.99965E+00 -iband-- 145 -0.25311E+01 0.99965E+00 -iband-- 146 -0.25311E+01 0.99965E+00 -iband-- 147 -0.25310E+01 0.99965E+00 -iband-- 148 -0.25310E+01 0.99965E+00 -iband-- 149 -0.25310E+01 0.99965E+00 -iband-- 150 -0.25307E+01 0.99965E+00 -iband-- 151 -0.25306E+01 0.99965E+00 -iband-- 152 -0.25306E+01 0.99965E+00 -iband-- 153 -0.25306E+01 0.99965E+00 -iband-- 154 -0.25305E+01 0.99965E+00 -iband-- 155 -0.25305E+01 0.99965E+00 -iband-- 156 -0.25303E+01 0.99965E+00 -iband-- 157 -0.25303E+01 0.99965E+00 -iband-- 158 -0.25302E+01 0.99965E+00 -iband-- 159 -0.25302E+01 0.99965E+00 -iband-- 160 -0.25302E+01 0.99965E+00 -iband-- 161 -0.25301E+01 0.99965E+00 -iband-- 162 -0.25301E+01 0.99965E+00 -iband-- 163 -0.25301E+01 0.99965E+00 -iband-- 164 -0.25301E+01 0.99965E+00 -iband-- 165 -0.25301E+01 0.99965E+00 -iband-- 166 -0.25301E+01 0.99965E+00 -iband-- 167 -0.25300E+01 0.99965E+00 -iband-- 168 -0.25300E+01 0.99965E+00 -iband-- 169 -0.25299E+01 0.99965E+00 -iband-- 170 -0.25298E+01 0.99965E+00 -iband-- 171 -0.25298E+01 0.99965E+00 -iband-- 172 -0.25295E+01 0.99965E+00 -iband-- 173 -0.25294E+01 0.99965E+00 -iband-- 174 -0.25294E+01 0.99965E+00 -iband-- 175 -0.25293E+01 0.99965E+00 -iband-- 176 -0.25284E+01 0.99965E+00 -iband-- 177 -0.25284E+01 0.99965E+00 -iband-- 178 -0.25281E+01 0.99965E+00 -iband-- 179 -0.25281E+01 0.99965E+00 -iband-- 180 -0.25280E+01 0.99965E+00 -iband-- 181 -0.25280E+01 0.99965E+00 -iband-- 182 -0.25280E+01 0.99965E+00 -iband-- 183 -0.25279E+01 0.99965E+00 -iband-- 184 -0.25279E+01 0.99965E+00 -iband-- 185 -0.25279E+01 0.99965E+00 -iband-- 186 -0.25278E+01 0.99965E+00 -iband-- 187 -0.25278E+01 0.99965E+00 -iband-- 188 -0.25278E+01 0.99965E+00 -iband-- 189 -0.25278E+01 0.99965E+00 -iband-- 190 -0.25277E+01 0.99965E+00 -iband-- 191 -0.25277E+01 0.99965E+00 -iband-- 192 -0.25277E+01 0.99965E+00 -iband-- 193 -0.25277E+01 0.99965E+00 -iband-- 194 -0.25277E+01 0.99965E+00 -iband-- 195 -0.25276E+01 0.99965E+00 -iband-- 196 -0.25276E+01 0.99965E+00 -iband-- 197 -0.25275E+01 0.99965E+00 -iband-- 198 -0.25274E+01 0.99965E+00 -iband-- 199 -0.25274E+01 0.99965E+00 -iband-- 200 -0.25272E+01 0.99965E+00 -iband-- 201 -0.25272E+01 0.99965E+00 -iband-- 202 -0.25271E+01 0.99965E+00 -iband-- 203 -0.25271E+01 0.99965E+00 -iband-- 204 -0.25271E+01 0.99965E+00 -iband-- 205 -0.25271E+01 0.99965E+00 -iband-- 206 -0.25270E+01 0.99965E+00 -iband-- 207 -0.25270E+01 0.99965E+00 -iband-- 208 -0.25270E+01 0.99965E+00 -iband-- 209 -0.25270E+01 0.99965E+00 -iband-- 210 -0.25248E+01 0.99965E+00 -iband-- 211 -0.25248E+01 0.99965E+00 -iband-- 212 -0.25248E+01 0.99965E+00 -iband-- 213 -0.25248E+01 0.99965E+00 -iband-- 214 -0.25247E+01 0.99965E+00 -iband-- 215 -0.25247E+01 0.99965E+00 -iband-- 216 -0.25247E+01 0.99965E+00 -iband-- 217 -0.25247E+01 0.99965E+00 -iband-- 218 -0.20737E+01 0.99971E+00 -iband-- 219 -0.20735E+01 0.99971E+00 -iband-- 220 -0.20735E+01 0.99971E+00 -iband-- 221 -0.29616E+00 0.99996E+00 -iband-- 222 -0.25109E+00 0.99996E+00 -iband-- 223 -0.24934E+00 0.99996E+00 -iband-- 224 -0.24879E+00 0.99996E+00 -iband-- 225 -0.24879E+00 0.99996E+00 -iband-- 226 -0.21282E+00 0.99997E+00 -iband-- 227 -0.21038E+00 0.99997E+00 -iband-- 228 -0.21038E+00 0.99997E+00 -iband-- 229 -0.20963E+00 0.99997E+00 -iband-- 230 -0.20849E+00 0.99997E+00 -iband-- 231 -0.17557E+00 0.99997E+00 -iband-- 232 -0.16869E+00 0.99997E+00 -iband-- 233 -0.16863E+00 0.99997E+00 -iband-- 234 -0.16862E+00 0.99997E+00 -iband-- 235 -0.16060E+00 0.99997E+00 -iband-- 236 -0.15887E+00 0.99997E+00 -iband-- 237 -0.15887E+00 0.99997E+00 -iband-- 238 -0.15876E+00 0.99997E+00 -iband-- 239 -0.15778E+00 0.99997E+00 -iband-- 240 -0.15764E+00 0.99997E+00 -iband-- 241 -0.15758E+00 0.99997E+00 -iband-- 242 -0.15713E+00 0.99997E+00 -iband-- 243 -0.15713E+00 0.99997E+00 -iband-- 244 -0.15270E+00 0.99998E+00 -iband-- 245 -0.15192E+00 0.99998E+00 -iband-- 246 -0.15109E+00 0.99998E+00 -iband-- 247 -0.15109E+00 0.99998E+00 -iband-- 248 -0.15074E+00 0.99998E+00 -iband-- 249 -0.14548E+00 0.99998E+00 -iband-- 250 -0.14548E+00 0.99998E+00 -iband-- 251 -0.14545E+00 0.99998E+00 -iband-- 252 -0.14520E+00 0.99998E+00 -iband-- 253 -0.14275E+00 0.99998E+00 -iband-- 254 -0.13918E+00 0.99998E+00 -iband-- 255 -0.13733E+00 0.99998E+00 -iband-- 256 -0.13589E+00 0.99998E+00 -iband-- 257 -0.13589E+00 0.99998E+00 -iband-- 258 -0.13584E+00 0.99998E+00 -iband-- 259 -0.13534E+00 0.99998E+00 -iband-- 260 -0.13534E+00 0.99998E+00 -iband-- 261 -0.13403E+00 0.99998E+00 -iband-- 262 -0.13403E+00 0.99998E+00 -iband-- 263 -0.13365E+00 0.99998E+00 -iband-- 264 -0.13335E+00 0.99998E+00 -iband-- 265 -0.13320E+00 0.99998E+00 -iband-- 266 -0.13295E+00 0.99998E+00 -iband-- 267 -0.13295E+00 0.99998E+00 -iband-- 268 -0.13293E+00 0.99998E+00 -iband-- 269 -0.13158E+00 0.99998E+00 -iband-- 270 -0.13074E+00 0.99998E+00 -iband-- 271 -0.13058E+00 0.99998E+00 -iband-- 272 -0.13058E+00 0.99998E+00 -iband-- 273 -0.13006E+00 0.99998E+00 -iband-- 274 -0.13006E+00 0.99998E+00 -iband-- 275 -0.12964E+00 0.99998E+00 -iband-- 276 -0.12895E+00 0.99998E+00 -iband-- 277 -0.12756E+00 0.99998E+00 -iband-- 278 -0.12717E+00 0.99998E+00 -iband-- 279 -0.12665E+00 0.99998E+00 -iband-- 280 -0.12665E+00 0.99998E+00 -iband-- 281 -0.12621E+00 0.99998E+00 -iband-- 282 -0.12621E+00 0.99998E+00 -iband-- 283 -0.12604E+00 0.99998E+00 -iband-- 284 -0.12572E+00 0.99998E+00 -iband-- 285 -0.12338E+00 0.99998E+00 -iband-- 286 -0.11711E+00 0.99998E+00 -iband-- 287 -0.11699E+00 0.99998E+00 -iband-- 288 -0.11492E+00 0.99998E+00 -iband-- 289 -0.11492E+00 0.99998E+00 -iband-- 290 -0.11448E+00 0.99998E+00 -iband-- 291 -0.11384E+00 0.99998E+00 -iband-- 292 -0.11287E+00 0.99998E+00 -iband-- 293 -0.11250E+00 0.99998E+00 -iband-- 294 -0.11250E+00 0.99998E+00 -iband-- 295 -0.11171E+00 0.99998E+00 -iband-- 296 -0.11114E+00 0.99998E+00 -iband-- 297 -0.11102E+00 0.99998E+00 -iband-- 298 -0.11102E+00 0.99998E+00 -iband-- 299 -0.11066E+00 0.99998E+00 -iband-- 300 -0.10919E+00 0.99998E+00 -iband-- 301 -0.10919E+00 0.99998E+00 -iband-- 302 -0.10753E+00 0.99998E+00 -iband-- 303 -0.10746E+00 0.99998E+00 -iband-- 304 -0.10740E+00 0.99998E+00 -iband-- 305 -0.10740E+00 0.99998E+00 -iband-- 306 -0.10720E+00 0.99998E+00 -iband-- 307 -0.10424E+00 0.99998E+00 -iband-- 308 -0.10424E+00 0.99998E+00 -iband-- 309 -0.10356E+00 0.99998E+00 -iband-- 310 -0.10217E+00 0.99998E+00 -iband-- 311 -0.10081E+00 0.99998E+00 -iband-- 312 -0.10081E+00 0.99998E+00 -iband-- 313 -0.10062E+00 0.99998E+00 -iband-- 314 -0.10036E+00 0.99998E+00 -iband-- 315 -0.99958E-01 0.99998E+00 -iband-- 316 -0.99725E-01 0.99998E+00 -iband-- 317 -0.99725E-01 0.99998E+00 -iband-- 318 -0.99459E-01 0.99998E+00 -iband-- 319 -0.98198E-01 0.99998E+00 -iband-- 320 -0.98191E-01 0.99998E+00 -iband-- 321 -0.98125E-01 0.99998E+00 -iband-- 322 -0.98125E-01 0.99998E+00 -iband-- 323 -0.98000E-01 0.99998E+00 -iband-- 324 -0.96486E-01 0.99998E+00 -iband-- 325 -0.96486E-01 0.99998E+00 -iband-- 326 -0.94092E-01 0.99998E+00 -iband-- 327 -0.94021E-01 0.99998E+00 -iband-- 328 -0.93697E-01 0.99998E+00 -iband-- 329 -0.93697E-01 0.99998E+00 -iband-- 330 -0.93517E-01 0.99998E+00 -iband-- 331 -0.93090E-01 0.99998E+00 -iband-- 332 -0.92757E-01 0.99998E+00 -iband-- 333 -0.92415E-01 0.99998E+00 -iband-- 334 -0.92415E-01 0.99998E+00 -iband-- 335 -0.90795E-01 0.99998E+00 -iband-- 336 -0.90790E-01 0.99998E+00 -iband-- 337 -0.90790E-01 0.99998E+00 -iband-- 338 -0.90373E-01 0.99998E+00 -iband-- 339 -0.90373E-01 0.99998E+00 -iband-- 340 -0.90330E-01 0.99998E+00 -iband-- 341 -0.90086E-01 0.99998E+00 -iband-- 342 -0.89705E-01 0.99998E+00 -iband-- 343 -0.89165E-01 0.99998E+00 -iband-- 344 -0.89036E-01 0.99998E+00 -iband-- 345 -0.89015E-01 0.99998E+00 -iband-- 346 -0.88790E-01 0.99998E+00 -iband-- 347 -0.88790E-01 0.99998E+00 -iband-- 348 -0.88584E-01 0.99998E+00 -iband-- 349 -0.88532E-01 0.99998E+00 -iband-- 350 -0.88532E-01 0.99998E+00 -iband-- 351 -0.87115E-01 0.99998E+00 -iband-- 352 -0.86899E-01 0.99998E+00 -iband-- 353 -0.86899E-01 0.99998E+00 -iband-- 354 -0.86140E-01 0.99998E+00 -iband-- 355 -0.86140E-01 0.99998E+00 -iband-- 356 -0.85343E-01 0.99998E+00 -iband-- 357 -0.84967E-01 0.99998E+00 -iband-- 358 -0.84967E-01 0.99998E+00 -iband-- 359 -0.84929E-01 0.99998E+00 -iband-- 360 -0.84595E-01 0.99998E+00 -iband-- 361 -0.84134E-01 0.99998E+00 -iband-- 362 -0.84134E-01 0.99998E+00 -iband-- 363 -0.83834E-01 0.99998E+00 -iband-- 364 -0.83834E-01 0.99998E+00 -iband-- 365 -0.83337E-01 0.99998E+00 -iband-- 366 -0.83230E-01 0.99998E+00 -iband-- 367 -0.83090E-01 0.99998E+00 -iband-- 368 -0.83040E-01 0.99998E+00 -iband-- 369 -0.81097E-01 0.99998E+00 -iband-- 370 -0.80858E-01 0.99999E+00 -iband-- 371 -0.79850E-01 0.99999E+00 -iband-- 372 -0.79850E-01 0.99999E+00 -iband-- 373 -0.78718E-01 0.99999E+00 -iband-- 374 -0.78667E-01 0.99999E+00 -iband-- 375 -0.78667E-01 0.99999E+00 -iband-- 376 -0.78297E-01 0.99999E+00 -iband-- 377 -0.77655E-01 0.99999E+00 -iband-- 378 -0.77655E-01 0.99999E+00 -iband-- 379 -0.76895E-01 0.99999E+00 -iband-- 380 -0.76165E-01 0.99999E+00 -iband-- 381 -0.74120E-01 0.99999E+00 -iband-- 382 -0.73933E-01 0.99999E+00 -iband-- 383 -0.73933E-01 0.99999E+00 -iband-- 384 -0.73580E-01 0.99999E+00 -iband-- 385 -0.73411E-01 0.99999E+00 -iband-- 386 -0.73411E-01 0.99999E+00 -iband-- 387 -0.73011E-01 0.99999E+00 -iband-- 388 -0.71909E-01 0.99999E+00 -iband-- 389 -0.71843E-01 0.99999E+00 -iband-- 390 -0.71450E-01 0.99999E+00 -iband-- 391 -0.71450E-01 0.99999E+00 -iband-- 392 -0.70992E-01 0.99999E+00 -iband-- 393 -0.70992E-01 0.99999E+00 -iband-- 394 -0.70731E-01 0.99999E+00 -iband-- 395 -0.70331E-01 0.99999E+00 -iband-- 396 -0.69983E-01 0.99999E+00 -iband-- 397 -0.69102E-01 0.99999E+00 -iband-- 398 -0.68461E-01 0.99999E+00 -iband-- 399 -0.68461E-01 0.99999E+00 -iband-- 400 -0.67811E-01 0.99999E+00 -iband-- 401 -0.66470E-01 0.99999E+00 -iband-- 402 -0.65851E-01 0.99999E+00 -iband-- 403 -0.65487E-01 0.99999E+00 -iband-- 404 -0.65487E-01 0.99999E+00 -iband-- 405 -0.65300E-01 0.99999E+00 -iband-- 406 -0.65157E-01 0.99999E+00 -iband-- 407 -0.65157E-01 0.99999E+00 -iband-- 408 -0.64781E-01 0.99999E+00 -iband-- 409 -0.64081E-01 0.99999E+00 -iband-- 410 -0.63990E-01 0.99999E+00 -iband-- 411 -0.63795E-01 0.99999E+00 -iband-- 412 -0.63352E-01 0.99999E+00 -iband-- 413 -0.63352E-01 0.99999E+00 -iband-- 414 -0.63322E-01 0.99999E+00 -iband-- 415 -0.62751E-01 0.99999E+00 -iband-- 416 -0.62747E-01 0.99999E+00 -iband-- 417 -0.62747E-01 0.99999E+00 -iband-- 418 -0.62642E-01 0.99999E+00 -iband-- 419 -0.62335E-01 0.99999E+00 -iband-- 420 -0.62335E-01 0.99999E+00 -iband-- 421 -0.62130E-01 0.99999E+00 -iband-- 422 -0.61869E-01 0.99999E+00 -iband-- 423 -0.61869E-01 0.99999E+00 -iband-- 424 -0.61771E-01 0.99999E+00 -iband-- 425 -0.61263E-01 0.99999E+00 -iband-- 426 -0.60914E-01 0.99999E+00 -iband-- 427 -0.60615E-01 0.99999E+00 -iband-- 428 -0.60524E-01 0.99999E+00 -iband-- 429 -0.60480E-01 0.99999E+00 -iband-- 430 -0.60480E-01 0.99999E+00 -iband-- 431 -0.60264E-01 0.99999E+00 -iband-- 432 -0.59724E-01 0.99999E+00 -iband-- 433 -0.59724E-01 0.99999E+00 -iband-- 434 -0.59674E-01 0.99999E+00 -iband-- 435 -0.59355E-01 0.99999E+00 -iband-- 436 -0.58123E-01 0.99999E+00 -iband-- 437 -0.58123E-01 0.99999E+00 -iband-- 438 -0.57340E-01 0.99999E+00 -iband-- 439 -0.56894E-01 0.99999E+00 -iband-- 440 -0.56894E-01 0.99999E+00 -iband-- 441 -0.56890E-01 0.99999E+00 -iband-- 442 -0.56602E-01 0.99999E+00 -iband-- 443 -0.56602E-01 0.99999E+00 -iband-- 444 -0.56046E-01 0.99999E+00 -iband-- 445 -0.55870E-01 0.99999E+00 -iband-- 446 -0.55283E-01 0.99999E+00 -iband-- 447 -0.55178E-01 0.99999E+00 -iband-- 448 -0.55178E-01 0.99999E+00 -iband-- 449 -0.55142E-01 0.99999E+00 -iband-- 450 -0.54637E-01 0.99999E+00 -iband-- 451 -0.54637E-01 0.99999E+00 -iband-- 452 -0.54410E-01 0.99999E+00 -iband-- 453 -0.54206E-01 0.99999E+00 -iband-- 454 -0.53719E-01 0.99999E+00 -iband-- 455 -0.53657E-01 0.99999E+00 -iband-- 456 -0.53497E-01 0.99999E+00 -iband-- 457 -0.53497E-01 0.99999E+00 -iband-- 458 -0.53322E-01 0.99999E+00 -iband-- 459 -0.53322E-01 0.99999E+00 -iband-- 460 -0.53093E-01 0.99999E+00 -iband-- 461 -0.52719E-01 0.99999E+00 -iband-- 462 -0.52705E-01 0.99999E+00 -iband-- 463 -0.52705E-01 0.99999E+00 -iband-- 464 -0.51862E-01 0.99999E+00 -iband-- 465 -0.51103E-01 0.99999E+00 -iband-- 466 -0.50987E-01 0.99999E+00 -iband-- 467 -0.50987E-01 0.99999E+00 -iband-- 468 -0.50708E-01 0.99999E+00 -iband-- 469 -0.50339E-01 0.99999E+00 -iband-- 470 -0.49560E-01 0.99999E+00 -iband-- 471 -0.49560E-01 0.99999E+00 -iband-- 472 -0.49034E-01 0.99999E+00 -iband-- 473 -0.48156E-01 0.99999E+00 -iband-- 474 -0.46746E-01 0.99999E+00 -iband-- 475 -0.45864E-01 0.99999E+00 -iband-- 476 -0.45864E-01 0.99999E+00 -iband-- 477 -0.45503E-01 0.99999E+00 -iband-- 478 -0.45188E-01 0.99999E+00 -iband-- 479 -0.44706E-01 0.99999E+00 -iband-- 480 -0.44468E-01 0.99999E+00 -iband-- 481 -0.44298E-01 0.99999E+00 -iband-- 482 -0.44298E-01 0.99999E+00 -iband-- 483 -0.43958E-01 0.99999E+00 -iband-- 484 -0.43651E-01 0.99999E+00 -iband-- 485 -0.43651E-01 0.99999E+00 -iband-- 486 -0.43546E-01 0.99999E+00 -iband-- 487 -0.43222E-01 0.99999E+00 -iband-- 488 -0.43222E-01 0.99999E+00 -iband-- 489 -0.43127E-01 0.99999E+00 -iband-- 490 -0.42996E-01 0.99999E+00 -iband-- 491 -0.42961E-01 0.99999E+00 -iband-- 492 -0.42456E-01 0.99999E+00 -iband-- 493 -0.42456E-01 0.99999E+00 -iband-- 494 -0.42212E-01 0.99999E+00 -iband-- 495 -0.42018E-01 0.99999E+00 -iband-- 496 -0.41819E-01 0.99999E+00 -iband-- 497 -0.41797E-01 0.99999E+00 -iband-- 498 -0.41797E-01 0.99999E+00 -iband-- 499 -0.41499E-01 0.99999E+00 -iband-- 500 -0.41472E-01 0.99999E+00 -iband-- 501 -0.41472E-01 0.99999E+00 -iband-- 502 -0.41179E-01 0.99999E+00 -iband-- 503 -0.40643E-01 0.99999E+00 -iband-- 504 -0.40429E-01 0.99999E+00 -iband-- 505 -0.39701E-01 0.99999E+00 -iband-- 506 -0.39701E-01 0.99999E+00 -iband-- 507 -0.30549E-01 0.99999E+00 -iband-- 508 -0.30341E-01 0.99999E+00 -iband-- 509 -0.28644E-01 0.99999E+00 -iband-- 510 -0.27430E-01 0.99999E+00 -iband-- 511 -0.27430E-01 0.99999E+00 -iband-- 512 -0.24573E-01 0.99999E+00 -iband-- 513 -0.23536E-01 0.99999E+00 -iband-- 514 0.15690E-02 0.10000E+01 -iband-- 515 0.58989E-02 0.10000E+01 -iband-- 516 0.66156E-02 0.10000E+01 -iband-- 517 0.68700E-02 0.10000E+01 -iband-- 518 0.68700E-02 0.10000E+01 -iband-- 519 0.20438E-01 0.10000E+01 -iband-- 520 0.27496E-01 0.70745E+00 -iband-- 521 0.27615E-01 0.63641E+00 -iband-- 522 0.27864E-01 0.47092E+00 -iband-- 523 0.27864E-01 0.47091E+00 -iband-- 524 0.28601E-01 0.10701E+00 -iband-- 525 0.28601E-01 0.10700E+00 -iband-- 526 0.31199E-01 0.10232E-03 -iband-- 527 0.31245E-01 0.90326E-04 -iband-- 528 0.31245E-01 0.90321E-04 -iband-- 529 0.31794E-01 0.20700E-04 -iband-- 530 0.34300E-01 0.91526E-06 -iband-- 531 0.44479E-01 0.22965E-05 -iband-- 532 0.49808E-01 0.30310E-05 -iband-- 533 0.50345E-01 0.31051E-05 -iband-- 534 0.50345E-01 0.31051E-05 -iband-- 535 0.52670E-01 0.34256E-05 -iband-- 536 0.58027E-01 0.41641E-05 -iband-- 537 0.59315E-01 0.43417E-05 -iband-- 538 0.59315E-01 0.43417E-05 -iband-- 539 0.61320E-01 0.46181E-05 -iband-- 540 0.61671E-01 0.46665E-05 -iband-- 541 0.61671E-01 0.46665E-05 -iband-- 542 0.62182E-01 0.47369E-05 -iband-- 543 0.66931E-01 0.53916E-05 -iband-- 544 0.10647E+00 0.10842E-04 -iband-- 545 0.11605E+00 0.12163E-04 -iband-- 546 0.11605E+00 0.12163E-04 -iband-- 547 0.12032E+00 0.12752E-04 -iband-- 548 0.12032E+00 0.12752E-04 -iband-- 549 0.12184E+00 0.12962E-04 -iband-- 550 0.12662E+00 0.13620E-04 -iband-- 551 0.12662E+00 0.13620E-04 -iband-- 552 0.12912E+00 0.13965E-04 -iband-- 553 0.13042E+00 0.14144E-04 -iband-- 554 0.15362E+00 0.17343E-04 -iband-- 555 0.15517E+00 0.17556E-04 -iband-- 556 0.15517E+00 0.17556E-04 -iband-- 557 0.16252E+00 0.18569E-04 -iband-- 558 0.16574E+00 0.19013E-04 -iband-- 559 0.16606E+00 0.19058E-04 -iband-- 560 0.16606E+00 0.19058E-04 -iband-- 561 0.16833E+00 0.19371E-04 -iband-- 562 0.16867E+00 0.19418E-04 -iband-- 563 0.16875E+00 0.19428E-04 -iband-- 564 0.16875E+00 0.19428E-04 -iband-- 565 0.16983E+00 0.19576E-04 -iband-- 566 0.17108E+00 0.19750E-04 -iband-- 567 0.17695E+00 0.20558E-04 -iband-- 568 0.17695E+00 0.20558E-04 -iband-- 569 0.18015E+00 0.21000E-04 -iband-- 570 0.18215E+00 0.21275E-04 -iband-- 571 0.19852E+00 0.23532E-04 -iband-- 572 0.20085E+00 0.23853E-04 -iband-- 573 0.20085E+00 0.23853E-04 -iband-- 574 0.20142E+00 0.23932E-04 -iband-- 575 0.20180E+00 0.23984E-04 -iband-- 576 0.21215E+00 0.25412E-04 -iband-- 577 0.21623E+00 0.25974E-04 -iband-- 578 0.21623E+00 0.25974E-04 -iband-- 579 0.21729E+00 0.26119E-04 -iband-- 580 0.22871E+00 0.27694E-04 == Check lda occ. mat. from green with respect to the direct calc == ** Differences between Occup from LDA green function and LDA occupations are small enough: 0.4954E-06 is lower than 0.1000E-03 ***** => Calculation of Green function is thus correct without self **** ====================================== == Renormalization for all K-points == ======================================= - Overlap (before orthonormalization) - ** Differences between Overlap after renormalization and Identity are small enough: 0.1828E-15 is lower than 0.1000E-05 =============================================================== ===== LDA Green Function Calculation with renormalized psichi ============================================================== === Integrate green function -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.868295 = Occupation matrix from KS occupations -------> For Correlated Atom 55 -- polarization spin component 1 0.75950 0.00001 0.00000 -0.00001 0.00000 0.00001 0.76951 0.00000 0.00100 -0.00000 0.00000 0.00000 0.80804 -0.00000 0.00000 -0.00001 0.00100 -0.00000 0.76951 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.82759 == Total number of electrons from KS green function is : 1042.813569 (should be 1043.000000) ** Differences between Local_projection_of_kohnsham_occupations and Integration_of_local_green_function are small enough: 0.1132E-15 is lower than 0.1000E-03 ***** => Calculations of Green function in KS and local spaces are coherent **** == The LDA_renormalized occupations (integral of the Green function) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.75950 0.00001 0.00000 -0.00001 0.00000 0.00001 0.76951 0.00000 0.00100 -0.00000 0.00000 0.00000 0.80804 -0.00000 0.00000 -0.00001 0.00100 -0.00000 0.76951 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.82759 = In the KS basis (not written) == Compute LDA+DMFT energy terms == Compute Band Energy terms for DMFT Warning !:Differences between band energy from LDA occupations and LDA green function is: -0.548486 which is larger than 0.00001 Action: increase number of frequencies, or reduce the number of high energies_dmft bands nocctot(1) 3.9341476507109059 0.0000000000000000 ======= LDA+U Energy terms (in Hartree) ==== For Atom 55 Contributions to the direct expression of energy: Double counting correction = 0.3590207640E+01 Interaction energy = 0.3685357049E+01 Total LDA+U Contribution = 0.9514940897E-01 For the "Double-counting" decomposition: LDA+U Contribution = 0.3530401348E+00 edcdctemp = -0.4038397183E+01 eldaumdcdc for current atom = 0.3530401348E+00 pawuenergy: -VUKS pred = 0.2578907258E+00 Warning, energy is recently computed, not checked ----------------------------------------------- --- Energy in DMFT (in Ha) --- E_bandlda (1) (Ha.) = *************** --- E_banddmft(2) (Ha.) = *************** --- E_hu (3) (Ha.) = 0.00000000000 --- E_hu_mig (4) (Ha.) = 0.00000000000 --- E_hu_qmc (4) (Ha.) = 0.00000000000 --- E_hu_ldau (5) (Ha.) = 3.68535704863 --- E_dc (6) (Ha.) = 3.59020763965 --- edmft=( 3-6)(Ha.) = -3.59020763965 ----------------------------------------------- =============================================================== ===== Define Interaction and self-energy ============================================================== == Compute Interactions for DMFT -------> For Correlated Species 2 -------- Interactions in the density matrix representation 1 2 3 4 5 6 7 8 9 10 1 0.000 0.108 0.097 0.108 0.142 0.185 0.134 0.126 0.134 0.157 2 0.108 0.000 0.131 0.108 0.108 0.134 0.185 0.149 0.134 0.134 3 0.097 0.131 0.000 0.131 0.097 0.126 0.149 0.185 0.149 0.126 4 0.108 0.108 0.131 0.000 0.108 0.134 0.134 0.149 0.185 0.134 5 0.142 0.108 0.097 0.108 0.000 0.157 0.134 0.126 0.134 0.185 6 0.185 0.134 0.126 0.134 0.157 0.000 0.108 0.097 0.108 0.142 7 0.134 0.185 0.149 0.134 0.134 0.108 0.000 0.131 0.108 0.108 8 0.126 0.149 0.185 0.149 0.126 0.097 0.131 0.000 0.131 0.097 9 0.134 0.134 0.149 0.185 0.134 0.108 0.108 0.131 0.000 0.108 10 0.157 0.134 0.126 0.134 0.185 0.142 0.108 0.097 0.108 0.000 -------------------------------------------------------- -> Put Self-Energy Equal to double counting term self after dc ( 2.3496860100627266E-310, 2.3496860100627266E-310) optrw,use_fixed_self,istep,iter,istep_imp,iter_imp 0 0 0 0 0 0 == The self-energy for smallest frequency is == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 == The self-energy for large frequency is == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 0.00000 0.00000 0.00000 0.00000 0.00000 0.96954 == The double counting hamiltonian is (diagonal part) == -------> For Correlated Atom 55 -- polarization spin component 1 0.96954 0.96954 0.96954 0.96954 0.96954 ================================================================= ===== Green Function Calculation with input self-energy ======== ================================================================= === Integrate green function -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.868295 = Occupation matrix from KS occupations -------> For Correlated Atom 55 -- polarization spin component 1 0.75950 0.00001 0.00000 -0.00001 0.00000 0.00001 0.76951 0.00000 0.00100 -0.00000 0.00000 0.00000 0.80804 -0.00000 0.00000 -0.00001 0.00100 -0.00000 0.76951 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.82759 == Total number of electrons from KS green function is : 1042.813569 (should be 1043.000000) ** Differences between Local_projection_of_kohnsham_occupations and Integration_of_local_green_function are small enough: 0.1132E-15 is lower than 0.1000E-03 ***** => Calculations of Green function in KS and local spaces are coherent **** == The Green_inputself occupations (integral of the Green function) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.75950 0.00001 0.00000 -0.00001 0.00000 0.00001 0.76951 0.00000 0.00100 -0.00000 0.00000 0.00000 0.80804 -0.00000 0.00000 -0.00001 0.00100 -0.00000 0.76951 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.82759 = In the KS basis (not written) == Compute Fermi level |---Newton method to search Fermi level ------------| |--- Initial value for Fermi level 0.027821 Precision required : 0.100000E-05 Fermi level Charge Difference -- 0.027821 1042.813569 -0.186431 -- 0.047821 1061.823248 18.823248 - 0.027821 1042.813569 -0.186431 - 0.027821 1042.814183 -0.185817 - 0.027851 1043.000766 0.000766 - 0.027861 1043.062241 0.062241 - 0.027861 1043.061475 0.061475 - 0.027862 1043.063957 0.063957 - 0.027852 1043.002482 0.002482 - 0.027852 1043.002499 0.002499 - 0.027851 1043.000017 0.000017 - 0.027851 1042.999403 -0.000597 - 0.027851 1042.999385 -0.000615 - 0.027851 1042.999354 -0.000646 - 0.027851 1042.999969 -0.000031 - 0.027851 1042.999969 -0.000031 - 0.027851 1043.000000 -0.000000 Precision achieved on Fermi Level : 0.503713E-08 Precision achieved on number of electrons : 0.100000E-05 |--- Final value for Fermi level 0.027851 |---------------------------------------------------| -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.869095 ** Differences between Local_projection_of_kohnsham_occupations and Integration_of_local_green_function are small enough: 0.1943E-15 is lower than 0.1000E-03 ***** => Calculations of Green function in KS and local spaces are coherent **** ====================================================== ===== DMFT Loop starts here ======== ====================================================== ===== DMFT Loop : ITER number 1 ======== === Use Dyson Equation => weiss === Initialize Green function G(tau) === Solve impurity model === CT-QMC solver === Slm basis is used == Print Energy levels for Fermi Level= 0.02785 -------> For Correlated Atom 55 -- polarization spin component 1 -0.99438 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.99996 0.00000 -0.00030 0.00000 -0.00000 0.00000 -0.99112 -0.00000 0.00000 -0.00000 -0.00030 -0.00000 -0.99996 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00025 == CT-QMC Energy levels rotated == Coeff analytical C_ij such that F -> C_ij/iw_n for large frequency -------> For Correlated Atom 55 -- polarization spin component 1 0.00228 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00315 0.00000 -0.00007 0.00000 -0.00000 0.00000 0.00278 -0.00000 0.00000 -0.00000 -0.00007 -0.00000 0.00315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00361 == Preparing data for CTQMC == Print product of weiss times invers for freq 1463 -------> For Correlated Atom 55 -- polarization spin component 1 1.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 1.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 1.00000 == Initializing CTQMC == Initialization CTQMC done Starting QMC (Thermalization) |----------------------------------------------------------------------------------------------------| |----------------------------------------------------------------------------------------------------| Thermalization done in 7 seconds The QMC should run in 16233 seconds on 40 CPUs |----------------------------------------------------------------------------------------------------| |----------------------------------------------------------------------------------------------------| 10000000000. sweeps in 16688.81 seconds on 40 CPUs Segments added [%] : 8.25 Segments removed [%] : 8.25 Segments sign [%] : 0.00 Anti-segments added [%] : 16.81 Anti-segments removed [%] : 16.81 Anti-segments sign [%] : 0.00 Global Move [%] : 2.85 Global Move Reduced [%] : 3.20 [U] : 3.54257229080104E+00 +/- 7.18608096845303E-06 Noise [/U] : 1.5273 x^-0.4713 Niquist puls. [/beta] : 0.69E+00 Max Acc. Epot Error [U] : 0.35742059342234E-12 --- !WARNING message: | WARNING in QMC : Ctqmc_printQMC : bad statistic according to Noise. Increase sweeps src_file: m_global.F90 src_line: 227 ... == Destroy CTQMC == Destroy CTQMC done == nsppol==1 and nspden==1: Green functions from CTQMC have been symetrized over spin == Rotate Green function to original basis == Occupation from G(tau) in the original basis -------> For Correlated Atom 55 -- polarization spin component 1 0.72386 0.00000 0.00000 0.00000 0.00000 0.00000 0.78572 0.00000 0.00000 0.00000 0.00000 0.00000 0.76687 0.00000 0.00000 0.00000 0.00000 0.00000 0.78572 0.00000 0.00000 0.00000 0.00000 0.00000 0.84437 == Symetrized occupations -------> For Correlated Atom 55 -- polarization spin component 1 0.72386 0.00000 0.00000 0.00000 0.00000 0.00000 0.78572 0.00000 0.00000 0.00000 0.00000 0.00000 0.76687 0.00000 0.00000 0.00000 0.00000 0.00000 0.78572 0.00000 0.00000 0.00000 0.00000 0.00000 0.84437 ** Differences between CTQMC Occup and CTQMC Occup symetrized are small enough: 0.2312E-06 is lower than 0.1000E-03 == Symetrise green function after QMC == The occupations (value of G(tau) for tau=0-) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.72386 0.00000 0.00000 0.00000 0.00000 0.00000 0.78572 0.00000 0.00000 0.00000 0.00000 0.00000 0.76687 0.00000 0.00000 0.00000 0.00000 0.00000 0.78572 0.00000 0.00000 0.00000 0.00000 0.00000 0.84437 = In the KS basis (not written) -------> For Correlated Atom 55 Nb of Corr. elec. from G(tau) is: 7.813087 -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.813087 === Integrate local part of green function === Integrate green function == The occupations (integral of the Green function) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.72385 0.00000 0.00000 0.00000 0.00000 0.00000 0.78571 0.00000 0.00000 0.00000 0.00000 0.00000 0.76687 0.00000 0.00000 0.00000 0.00000 0.00000 0.78571 0.00000 0.00000 0.00000 0.00000 0.00000 0.84436 = In the KS basis (not written) === Use Dyson Equation => self optrw,use_fixed_self,istep,iter,istep_imp,iter_imp 3 0 0 0 0 0 == Compute LDA+DMFT energy terms == Compute Band Energy terms for DMFT nocctot(1) 3.9065436036416132 3.9065436036416132 ======= LDA+U Energy terms (in Hartree) ==== For Atom 55 Contributions to the direct expression of energy: Double counting correction = 0.3536880157E+01 Interaction energy = 0.3633275296E+01 Total LDA+U Contribution = 0.9639513973E-01 For the "Double-counting" decomposition: LDA+U Contribution = 0.3486496707E+00 edcdctemp = -0.3981924967E+01 eldaumdcdc for current atom = 0.3486496707E+00 pawuenergy: -VUKS pred = 0.2522545310E+00 Warning, energy is recently computed, not checked ----------------------------------------------- --- Energy in DMFT (in Ha) --- E_bandlda (1) (Ha.) = *************** --- E_banddmft(2) (Ha.) = *************** --- E_hu (3) (Ha.) = 3.54257229080 --- E_hu_mig (4) (Ha.) = 3.53957483326 --- E_hu_qmc (4) (Ha.) = 3.54257229080 --- E_hu_ldau (5) (Ha.) = 3.63327529645 --- E_dc (6) (Ha.) = 3.53688015673 --- edmft=( 3-6)(Ha.) = 0.00569213407 ----------------------------------------------- DMFT Loop: Precision on self-energy is 0.72025E-02 DMFT Loop: Self Energy is not converged == After mixing, == The self-energy for smallest frequency is == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.97111 0.00003 -0.00000 -0.00003 -0.00000 0.00003 0.96294 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.97107 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.96294 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.96342 == The self-energy for large frequency is == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.93744 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.92948 -0.00000 0.00030 -0.00000 0.00000 -0.00000 0.93135 0.00000 0.00000 0.00000 0.00030 0.00000 0.92948 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.92368 == The double counting hamiltonian is (diagonal part) == -------> For Correlated Atom 55 -- polarization spin component 1 0.96233 0.96233 0.96233 0.96233 0.96233 === Compute green function == Green function is computed: == Local Green function has been computed and projected on local orbitals === Integrate green function = green%occup%matlu from int(gloc(w)) -------> For Correlated Atom 55 -- polarization spin component 1 0.67828 1.54565 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.74382 1.54634 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.71270 1.49752 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.74382 1.54634 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.82029 1.61250 = green%occup%matlu from int(gloc(w)) with symetrization -------> For Correlated Atom 55 -- polarization spin component 1 0.67828 1.54565 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.74382 1.54634 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.71270 1.49752 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.74382 1.54634 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.82029 1.61250 = green%occup%matlu from int(gloc(w)) symetrized with post-treatment -------> For Correlated Atom 55 -- polarization spin component 1 0.67828 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.74382 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.71270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.74382 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.82029 0.00000 -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.397807 = green%occup%matlu from projection of int(gks(w)) without symetrization -------> For Correlated Atom 55 -- polarization spin component 1 0.67828 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.74387 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.71270 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.74377 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.82029 0.00000 = Occupation matrix from KS occupations -------> For Correlated Atom 55 -- polarization spin component 1 0.67828 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.74382 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.71270 0.00000 0.00000 0.00000 0.00000 0.00000 0.74382 0.00000 0.00000 0.00000 0.00000 0.00000 0.82029 == Total number of electrons from KS green function is : 1043.133178 (should be 1043.000000) ** Differences between Local_projection_of_kohnsham_occupations and Integration_of_local_green_function are small enough: 0.4896E-15 is lower than 0.1000E-03 ***** => Calculations of Green function in KS and local spaces are coherent **** == The DMFT occupations (integral of the Green function) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.67828 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.74382 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.71270 0.00000 0.00000 0.00000 0.00000 0.00000 0.74382 0.00000 0.00000 0.00000 0.00000 0.00000 0.82029 = In the KS basis (not written) == Compute Fermi level |---Newton method to search Fermi level ------------| |--- Initial value for Fermi level 0.027851 Precision required : 0.100000E-05 Fermi level Charge Difference -- 0.027851 1043.133178 0.133178 -- 0.007851 1031.882358 -11.117642 - 0.027851 1043.133178 0.133178 - 0.027851 1043.133795 0.133795 - 0.027830 1043.000660 0.000660 - 0.027840 1043.062277 0.062277 - 0.027840 1043.061617 0.061617 - 0.027840 1043.060902 0.060902 - 0.027830 1042.999299 -0.000701 - 0.027830 1042.999285 -0.000715 - 0.027830 1042.999986 -0.000014 - 0.027830 1042.999370 -0.000630 - 0.027830 1042.999384 -0.000616 - 0.027830 1042.999385 -0.000615 - 0.027830 1043.000001 0.000001 Precision achieved on Fermi Level : 0.100001E-06 Precision achieved on number of electrons : 0.100000E-05 |--- Final value for Fermi level 0.027830 |---------------------------------------------------| -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.397777 ** Differences between Local_projection_of_kohnsham_occupations and Integration_of_local_green_function are small enough: 0.6038E-15 is lower than 0.1000E-03 ***** => Calculations of Green function in KS and local spaces are coherent **** == Write self function and Fermi Level on file co_QMCSelf-omega_iatom0055_isppol1 optrw,use_fixed_self,istep,iter,istep_imp,iter_imp 2 0 0 0 0 0 == Write self function and Fermi Level on file co_QMCSelf-omega_iatom0055_isppol1 optrw,use_fixed_self,istep,iter,istep_imp,iter_imp 2 0 0 0 0 0 ===== DMFT Loop : END ======== nocctot(1) 3.6988886107326424 3.9065436036416132 ======= LDA+U Energy terms (in Hartree) ==== For Atom 55 Contributions to the direct expression of energy: Double counting correction = 0.2141851542E+02 Interaction energy = 0.3256928517E+01 Total LDA+U Contribution = -0.1816158690E+02 For the "Double-counting" decomposition: LDA+U Contribution = 0.2102822558E+02 edcdctemp = -0.2428515409E+02 eldaumdcdc for current atom = 0.2102822558E+02 pawuenergy: -VUKS pred = 0.3918981248E+02 === Compute green function == Green function is computed: == Local Green function has been computed and projected on local orbitals === Integrate green function -------> For Correlated Atom 55 Nb of Corr. elec. from G(w) is: 7.397777 = Occupation matrix from KS occupations -------> For Correlated Atom 55 -- polarization spin component 1 0.67833 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.74373 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.71280 0.00000 0.00000 -0.00000 0.00000 0.00000 0.74373 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.82029 == Total number of electrons from KS green function is : 1043.000001 (should be 1043.000000) ** Differences between Local_projection_of_kohnsham_occupations and Integration_of_local_green_function are small enough: 0.6038E-15 is lower than 0.1000E-03 ***** => Calculations of Green function in KS and local spaces are coherent **** == Compute LDA+DMFT energy terms : Band energy terms == Compute Band Energy terms for DMFT ----------------------------------------------- --- Energy in DMFT (in Ha) --- E_bandlda (1) (Ha.) = *************** --- E_banddmft(2) (Ha.) = *************** --- E_hu (3) (Ha.) = 3.54257229080 --- E_hu_mig (4) (Ha.) = 3.53957483326 --- E_hu_qmc (4) (Ha.) = 3.54257229080 --- E_hu_ldau (5) (Ha.) = 3.63327529645 --- E_dc (6) (Ha.) = 3.53688015673 --- edmft=( 3-6)(Ha.) = 0.00569213407 ----------------------------------------------- == The converged DMFT occupations (integral of the Green function) are == = In the atomic basis -------> For Correlated Atom 55 -- polarization spin component 1 0.67833 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.74373 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.71280 0.00000 0.00000 -0.00000 0.00000 0.00000 0.74373 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.82029 = In the KS basis --isppol-- 1 - ( in the following only the value for the first k-points are printed) Writes occupations for k-pt 1and between bands 1 and 580 --- !WARNING message: | Occupations are imaginary ! Maximal value is 0.2522E-01 src_file: m_oper.F90 src_line: 542 ... ===== DMFT : END ======== == Print DMFT non diagonal occupations on disk mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] , Maximum= 1.1714E+00 at reduced coord. 0.5000 0.1667 0.0000 , Minimum= 1.1034E-07 at reduced coord. 0.0000 0.3333 0.3852 , Integrated= 5.0918E+02 *********** RHOIJ (atom 1) ********** 2.00594 0.03396 0.00000 -0.00003 -0.00000 -0.00000 -0.00177 0.00000 -0.00000 0.00000 -0.00030 0.00001 ... 0.03396 0.59186 0.00000 -0.00405 0.00010 0.00000 0.06698 -0.00211 0.00001 0.00001 0.02356 -0.00314 ... 0.00000 0.00000 2.00787 -0.00000 -0.00000 0.09435 -0.00000 0.00000 0.00012 -0.00053 -0.00000 0.00000 ... -0.00003 -0.00405 -0.00000 2.00787 0.00001 -0.00000 0.09759 -0.00027 -0.00000 0.00000 -0.00116 -0.00012 ... -0.00000 0.00010 -0.00000 0.00001 2.00788 0.00000 -0.00026 0.09432 0.00000 0.00000 0.00012 -0.00055 ... -0.00000 0.00000 0.09435 -0.00000 0.00000 0.20092 0.00001 -0.00007 -0.00247 -0.01339 0.00003 -0.00001 ... -0.00177 0.06698 -0.00000 0.09759 -0.00026 0.00001 0.13822 0.00634 -0.00000 -0.00001 -0.00015 0.00430 ... 0.00000 -0.00211 0.00000 -0.00027 0.09432 -0.00007 0.00634 0.20311 -0.00001 -0.00000 -0.00379 -0.01294 ... -0.00000 0.00001 0.00012 -0.00000 0.00000 -0.00247 -0.00000 -0.00001 1.78559 0.00126 -0.00002 0.00000 ... 0.00000 0.00001 -0.00053 0.00000 0.00000 -0.01339 -0.00001 -0.00000 0.00126 1.82210 -0.00003 0.00002 ... -0.00030 0.02356 -0.00000 -0.00116 0.00012 0.00003 -0.00015 -0.00379 -0.00002 -0.00003 1.84969 0.00049 ... 0.00001 -0.00314 0.00000 -0.00012 -0.00055 -0.00001 0.00430 -0.01294 0.00000 0.00002 0.00049 1.82095 ... ... only 12 components have been written... *********** RHOIJ (atom 55) ********** 1.99972 -0.00187 -0.00000 0.00187 0.00000 -0.00000 0.01524 0.00000 0.00000 -0.00000 0.00035 0.00000 ... -0.00187 0.96507 -0.00000 0.01821 0.00000 0.00002 -0.24216 -0.00002 -0.00000 0.00007 0.01272 -0.00007 ... -0.00000 -0.00000 2.00123 -0.00000 -0.00000 0.03241 0.00000 -0.00000 0.00000 -0.00146 -0.00000 -0.00003 ... 0.00187 0.01821 -0.00000 2.00140 0.00000 0.00000 0.03350 -0.00000 0.00000 0.00000 -0.00833 -0.00000 ... 0.00000 0.00000 -0.00000 0.00000 2.00123 -0.00000 -0.00000 0.03241 -0.00000 -0.00003 0.00000 -0.00146 ... -0.00000 0.00002 0.03241 0.00000 -0.00000 0.24098 -0.00001 0.00002 -0.00001 -0.10999 0.00008 0.00042 ... 0.01524 -0.24216 0.00000 0.03350 -0.00000 -0.00001 0.20956 0.00001 0.00000 -0.00005 0.00204 0.00005 ... 0.00000 -0.00002 -0.00000 -0.00000 0.03241 0.00002 0.00001 0.24098 0.00001 0.00042 -0.00008 -0.10999 ... 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.98142 0.00002 -0.00000 -0.00002 ... -0.00000 0.00007 -0.00146 0.00000 -0.00003 -0.10999 -0.00005 0.00042 0.00002 0.99510 0.00025 -0.00302 ... 0.00035 0.01272 -0.00000 -0.00833 0.00000 0.00008 0.00204 -0.00008 -0.00000 0.00025 1.03963 -0.00025 ... 0.00000 -0.00007 -0.00003 -0.00000 -0.00146 0.00042 0.00005 -0.10999 -0.00002 -0.00302 -0.00025 0.99510 ... ... only 12 components have been written... ========== LDA+U DATA =================================================== ====== For Atom 55, occupations for correlated orbitals. l = 2 == Calculated occupation matrix for correlated orbitals: Calculated occupation matrix for component up 0.45281 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.47391 0.00009 -0.00136 -0.00000 -0.00000 0.00009 0.47093 -0.00009 0.00000 -0.00001 -0.00136 -0.00009 0.47391 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.52540 Total charge density [el/Bohr^3] , Maximum= 7.0967E+00 at reduced coord. 0.0000 0.3333 0.0000 , Minimum= 1.1030E-07 at reduced coord. 0.0000 0.3333 0.3833 , Integrated= 1.0430E+03 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.18799908749889E+03 Hartree energy = 2.10146349802839E+04 XC energy = -9.82293326178261E+02 Ewald energy = 1.15701732903276E+04 PspCore energy = 9.07160259974788E+01 Loc. psp. energy= -4.50898577347589E+04 Spherical terms = 1.36552254014213E+03 >>>>> Internal E= -1.08431051366871E+04 -kT*entropy = -2.44480242359667E-03 >>>>>>>>> Etotal= -1.08431075814896E+04 "Double-counting" decomposition of free energy: Band energy = -1.33380416711092E+03 Ewald energy = 1.15701732903276E+04 PspCore energy = 9.07160259974788E+01 Dble-C XC-energy= -2.07201644606396E+04 Spherical terms = -4.49157833075057E+02 >>>>> Internal E= -1.08422371445005E+04 -kT*entropy = -2.44480242359667E-03 >>>> Etotal (DC)= -1.08422395893029E+04 >Total energy in eV = -2.95055962635189E+05 >Total DC energy in eV = -2.95032343366610E+05 -------------------------------------------------------------------------------- ETOT 1 -10842.239589303 -1.084E+04 9.239E-14 1.229E+02 scprqt: = -2.2219623E-01 hartree Simple mixing update: residual square of the potential : 4.6022531611125533E-007 --- !WARNING message: | Density went too small (lower than xc_denpos) at1496514 points and was set to xc_denpos= 1.00E-14. Lowest was -0.85E-06. Likely due to too low boxcut or too low ecut for pseudopotential core charge. src_file: mkdenpos.F90 src_line: 176 ... ========== LDA+U DATA =================================================== ====== For Atom 55, occupations for correlated orbitals. l = 2 == Calculated occupation matrix for correlated orbitals: Calculated occupation matrix for component up 0.46630 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.48088 0.00007 -0.00095 -0.00000 -0.00000 0.00007 0.49001 -0.00007 0.00000 -0.00001 -0.00095 -0.00007 0.48088 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.52718 average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** -1.33263 0.23175 0.00000 0.00318 -0.00026 -0.00000 -0.00073 0.00006 0.00000 -0.00000 0.00135 0.00030 ... 0.23175 0.07067 -0.00000 -0.00065 0.00005 0.00000 0.00013 -0.00001 -0.00000 0.00000 -0.00027 -0.00005 ... 0.00000 -0.00000 -2.26466 -0.00000 0.00000 0.21526 0.00000 -0.00000 -0.00019 0.00266 -0.00000 0.00000 ... 0.00318 -0.00065 -0.00000 -2.26246 0.00027 0.00000 0.21481 -0.00005 0.00000 0.00000 0.00295 -0.00022 ... -0.00026 0.00005 0.00000 0.00027 -2.26467 -0.00000 -0.00005 0.21526 0.00000 0.00000 0.00012 0.00264 ... -0.00000 0.00000 0.21526 0.00000 -0.00000 0.06226 -0.00000 0.00000 0.00004 -0.00048 0.00000 -0.00000 ... -0.00073 0.00013 0.00000 0.21481 -0.00005 -0.00000 0.06233 0.00001 -0.00000 -0.00000 -0.00053 0.00004 ... 0.00006 -0.00001 -0.00000 -0.00005 0.21526 0.00000 0.00001 0.06226 -0.00000 -0.00000 -0.00002 -0.00047 ... 0.00000 -0.00000 -0.00019 0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.47479 0.00018 -0.00000 -0.00000 ... -0.00000 0.00000 0.00266 0.00000 0.00000 -0.00048 -0.00000 -0.00000 0.00018 -0.47312 -0.00000 0.00000 ... 0.00135 -0.00027 -0.00000 0.00295 0.00012 0.00000 -0.00053 -0.00002 -0.00000 -0.00000 -0.47234 0.00010 ... 0.00030 -0.00005 0.00000 -0.00022 0.00264 -0.00000 0.00004 -0.00047 -0.00000 0.00000 0.00010 -0.47313 ... ... only 12 components have been written... ****** Psp strength Dij in Ha (atom 55) ***** -0.86949 0.14829 0.00000 0.00435 -0.00000 -0.00000 -0.00089 0.00000 -0.00012 0.00000 -0.00169 -0.00000 ... 0.14829 0.05146 -0.00000 -0.00101 0.00000 0.00000 0.00027 -0.00000 0.00002 -0.00000 0.00032 0.00000 ... 0.00000 -0.00000 -1.85302 0.00000 -0.00011 0.21671 -0.00000 0.00002 -0.00000 0.00378 -0.00000 -0.00000 ... 0.00435 -0.00101 0.00000 -1.85567 -0.00000 -0.00000 0.21723 0.00000 -0.00000 0.00000 0.00249 -0.00000 ... -0.00000 0.00000 -0.00011 -0.00000 -1.85302 0.00002 0.00000 0.21671 0.00000 -0.00000 0.00000 0.00378 ... -0.00000 0.00000 0.21671 -0.00000 0.00002 0.02224 0.00000 -0.00000 0.00000 -0.00075 0.00000 0.00000 ... -0.00089 0.00027 -0.00000 0.21723 0.00000 0.00000 0.02214 -0.00000 0.00000 -0.00000 -0.00058 0.00000 ... 0.00000 -0.00000 0.00002 0.00000 0.21671 -0.00000 -0.00000 0.02224 -0.00000 0.00000 -0.00000 -0.00075 ... -0.00012 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.46501 -0.00000 0.00007 0.00000 ... 0.00000 -0.00000 0.00378 0.00000 -0.00000 -0.00075 -0.00000 0.00000 -0.00000 -0.46632 0.00000 -0.00008 ... -0.00169 0.00032 -0.00000 0.00249 0.00000 0.00000 -0.00058 -0.00000 0.00007 0.00000 -0.46635 -0.00000 ... -0.00000 0.00000 -0.00000 -0.00000 0.00378 0.00000 0.00000 -0.00075 0.00000 -0.00008 -0.00000 -0.46632 ... ... only 12 components have been written... ITER STEP NUMBER 2 vtorho : nnsclo_now= 5, note that nnsclo,dbl_nnsclo,istep= 5 0 2 mpirun: Forwarding signal 18 to job slurmstepd: *** JOB 6357 CANCELLED AT 2015-11-09T09:31:34 *** on node371